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PBa2

Structure

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Unit cell
Axis x y z Periodic
1 4.032 -2.328 0.000 True
2 0.000 4.656 0.000 True
3 0.000 0.000 8.130 True
Lengths: 4.6564.6568.130
Angles: 90.00090.000120.000

Interactive Convex Hull

Automatically generated for Ba-P using the curated electride and Materials Project reference phases.

Binary
Generating convex hull for Ba-P…
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Properties

Key Description Value
N_excess N_excess 1.000
band0 band0 59.391
full_dft_e_hull full_dft_e_hull 0.003
composition composition Ba2P1
e10 e10 57.355
space_group_number space_group_number 164
chemsys chemsys Ba-P
electride electride True
volume Volume of unit cell 152.646 ų
e0025 e0025 58.234
mattersim_e_hull mattersim_e_hull 0.024
band1 band1 0.000
pearson_symbol pearson_symbol hP3
e05 e05 58.259
natoms Number of atoms 3
band_gap band_gap 0.000
dft_e_hull dft_e_hull -0.001
formula Chemical formula Ba2P