Drag to rotate; scroll to zoom. Supercell selection affects only the viewer.
YFe10Cr
Ternary
Overview
Magnetic flux density1.478T
Magnetization density0.127μB Å−3
Total spin moment20.176μB cell−1
MP-reference hull distance0.098eV atom−1
Cell volume159.070Å3
Number of atoms12atoms
Chemical system Y-Fe-Cr
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCrFe10Y
a, b, c4.047, 4.047, 11.218 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume159.070 Å3
Volume per atom13.256 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP3m1 (No. 156)
Crystal systemTrigonal
Point group3m
Hall symbolP 3 -2"
Pearson symbolhP12
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1a | 1 | 3m. |
| Cr1 | Cr | 1b | 1 | 3m. |
| Fe1 | Fe | 1a | 1 | 3m. |
| Fe2 | Fe | 1c | 1 | 3m. |
| Fe3 | Fe | 1b | 1 | 3m. |
| Fe4 | Fe | 1a | 1 | 3m. |
| Fe5 | Fe | 1c | 1 | 3m. |
| Fe6 | Fe | 1b | 1 | 3m. |
| Fe7 | Fe | 1b | 1 | 3m. |
| Fe8 | Fe | 1a | 1 | 3m. |
| Fe9 | Fe | 1c | 1 | 3m. |
| Fe10 | Fe | 1c | 1 | 3m. |
Prototype Relationship
Cell Magnetization
Total spin moment20.176 μB cell−1
Moment per atom1.681 μB atom−1
Magnetization density0.127 μB Å−3
μ0M1.478 T
PAW-sphere total20.501 μB cell−1
Interstitial remainder-0.325 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.229 μB
Transition-metal sublattice20.730 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 1 | -0.229 | -0.229 | -0.229 to -0.229 |
| Cr | 1 | -1.439 | -1.439 | -1.439 to -1.439 |
| Fe | 10 | 22.169 | 2.217 | 1.717 to 2.501 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | -0.013 | -0.033 | -0.183 | -0.229 |
| 2 | Cr | b | -0.036 | -0.064 | -1.339 | -1.439 |
| 3 | Fe | a | 0.012 | -0.014 | 2.253 | 2.251 |
| 4 | Fe | c | -0.002 | -0.034 | 2.414 | 2.378 |
| 5 | Fe | b | -0.000 | -0.033 | 2.290 | 2.257 |
| 6 | Fe | a | 0.002 | -0.032 | 2.532 | 2.501 |
| 7 | Fe | c | 0.009 | -0.023 | 2.129 | 2.115 |
| 8 | Fe | b | 0.002 | -0.033 | 1.748 | 1.717 |
| 9 | Fe | b | 0.001 | -0.028 | 2.308 | 2.281 |
| 10 | Fe | a | 0.006 | -0.028 | 2.337 | 2.316 |
| 11 | Fe | c | 0.007 | -0.010 | 2.107 | 2.104 |
| 12 | Fe | c | 0.007 | -0.010 | 2.252 | 2.249 |
Convex Hull: Y-Fe-Cr
Energy above hull 0.098 eV/atom
Reference set loading
Candidates on this hull loading
Open this tab to draw the convex hull.
Hover a point for its formation energy and distance to the hull; click another candidate to open it. Drag to zoom, double-click to reset.
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 MAGMOM1*0.6 11*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 = 4 LORBIT = 11 LREAL = Auto LWAVE = False MAGMOM = 1*0.6 11*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh6 × 6 × 2
Maximum reciprocal spacing0.29882 Å−1
View exact KPOINTS
pymatgen with grid density = 1190 / number of atoms 0 Gamma 6 6 2
PAW Potentials
| Element | VASP TITEL | ZVAL | ENMAXeV |
|---|---|---|---|
| Y | PAW_PBE Y_sv 06Sep2000 | 11.000 | 211.641 |
| Cr | PAW_PBE Cr_pv 07Sep2000 | 12.000 | 265.683 |
| Fe | PAW_PBE Fe_pv 06Sep2000 | 14.000 | 293.238 |