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Sm3Fe14Cr

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Crystal Structure

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Overview

Magnetic flux density1.177T
Magnetization density0.101μB Å−3
Total spin moment54.105μB cell−1
MP-reference hull distance0.042eV atom−1
Cell volume535.510Å3
Number of atoms36atoms
Chemical system Sm-Fe-Cr Calculation Converged

Final Relaxed Cell

Calculated-cell formulaCr2Fe28Sm6
a, b, c8.828, 5.101, 11.891 Å
α, β, γ90.000, 90.018, 90.000°
Cell volume535.510 Å3
Volume per atom14.875 Å3 atom−1
Formula units, Z2

Final Symmetry

Space groupP-6m2 (No. 187)
Crystal systemHexagonal
Point group-6m2
Hall symbolP -6 2
Pearson symbolhP18

Occupied Wyckoff Sites

SiteElementWyckoff positionMultiplicitySite symmetry
Sm1Sm4i43m.
Sm2Sm2f2-6m2
Cr1Cr2b2-6m2
Fe1Fe4j4mm2
Fe2Fe4n4.m.
Fe3Fe4h43m.
Fe4Fe4g43m.
Fe5Fe8n8.m.
Fe6Fe2d2-6m2
Fe7Fe2j2mm2

Prototype Relationship

Parent prototypeCaCu5-type (AB5)
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelAB5_hP6_191_a_cg-001

Cell Magnetization

Total spin moment54.105 μB cell−1
Moment per atom1.503 μB atom−1
Magnetization density0.101 μB Å−3
μ0M1.177 T
PAW-sphere total56.188 μB cell−1
Interstitial remainder-2.083 μB cell−1

Sublattice Magnetization

Rare-earth sublattice-1.614 μB
Transition-metal sublattice57.802 μB
RE–TM alignmentAntiparallel

Element-Resolved Moments

ElementAtomsPAW-sphere totalμBMean per atomμB atom−1RangeμB
Sm6-1.614-0.269-0.276 to -0.255
Cr2-4.576-2.288-2.288 to -2.288
Fe2862.3782.2282.122 to 2.373

Site-Resolved PAW-Sphere Moments

SiteElementWyckoffsμBpμBdμBTotalμB
1Smi-0.026-0.032-0.218-0.276
2Smi-0.026-0.032-0.218-0.276
3Smi-0.026-0.032-0.217-0.276
4Smi-0.026-0.032-0.217-0.276
5Smf-0.018-0.036-0.201-0.255
6Smf-0.018-0.036-0.201-0.255
7Crb-0.049-0.087-2.152-2.288
8Crb-0.049-0.087-2.152-2.288
9Fej0.000-0.0332.3152.282
10Fej0.000-0.0332.3152.282
11Fej0.000-0.0332.3152.282
12Fej0.000-0.0332.3152.282
13Fen0.007-0.0202.1352.122
14Fen0.007-0.0202.1352.122
15Feh0.005-0.0412.4082.372
16Feh0.005-0.0412.4082.372
17Feg0.007-0.0312.2932.268
18Feg0.007-0.0312.2932.268
19Fen0.007-0.0202.1602.146
20Fen0.007-0.0202.1602.146
21Fen0.007-0.0202.1602.146
22Fen0.007-0.0202.1602.146
23Fen0.007-0.0202.1362.123
24Fen0.007-0.0202.1362.123
25Feh0.005-0.0412.4092.373
26Feh0.005-0.0412.4092.373
27Fed0.0150.0022.2072.224
28Fed0.0150.0022.2072.224
29Fej0.002-0.0302.3212.292
30Fej0.002-0.0302.3212.292
31Fen0.007-0.0202.1592.145
32Fen0.007-0.0202.1592.145
33Fen0.007-0.0202.1592.145
34Fen0.007-0.0202.1592.145
35Feg0.007-0.0312.2932.269
36Feg0.007-0.0312.2932.269

Convex Hull: Sm-Fe-Cr

Energy above hull 0.042 eV/atom Reference set loading Candidates on this hull loading
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VASP Calculation

MethodCollinear spin-polarized DFT
Exchange-correlationPBE
Plane-wave cutoff520.0 eV
PrecisionNormal
Electronic convergence0.0001 eV
Ionic convergence-0.01 eV Å−1
Initial MAGMOM36*5.0
RelaxationIBRION 1, ISIF 3, NSW 100
View exact INCAR
ADDGRID = True
ALGO = Normal
EDIFF = 0.0001
EDIFFG = -0.01
ENCUT = 520.0
IBRION = 1
ISIF = 3
ISMEAR = 1
ISPIN = 2
LAECHG = False
LASPH = True
LCHARG = False
LMAXMIX = 6
LORBIT = 11
LREAL = Auto
LWAVE = False
MAGMOM = 36*5.0
NCORE = 4
NELM = 120
NSW = 100
POTIM = 0.2
PREC = Normal
SIGMA = 0.05

Brillouin-Zone Sampling

SchemeMonkhorst
Mesh2 × 4 × 2
Maximum reciprocal spacing0.35585 Å−1
View exact KPOINTS
pymatgen with grid density = 1108 / number of atoms
0
Monkhorst
2 4 2

PAW Potentials

ElementVASP TITELZVALENMAXeV
SmPAW_PBE Sm_3 07Sep200011.000177.087
CrPAW_PBE Cr_pv 07Sep200012.000265.683
FePAW_PBE Fe_pv 06Sep200014.000293.238