Navigation

HEAS Data Platform · Materials Science Database

Ba4As2P

Alexandria ALEX

Alex-ID: agm005994981 · Space group: I-42d (#122)

Basic Information

Formula
Ba4As2P
Alex-ID
agm005994981
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
498.76
ų
Cell a
8.6543
Å
Cell b
8.6535
Å
Cell c
8.6525
Å
α angle
109.65
°
β angle
109.66
°
γ angle
109.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4As2P
Ba
8.00 · 57.1%
As
4.00 · 28.6%
P
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0505
eV/atom
Formation energy
-1.0136
eV/atom
Corrected total energy
-58.9908
eV
Raw total energy
-58.9908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.1200
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

Ba3AsP Ba5P4 Ba5As4

Computed at

2023-10-14 15:05:22

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005994981).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005994981
data_agm005994981
_cell_length_a     8.65431
_cell_length_b     8.65347
_cell_length_c     8.65245
_cell_angle_alpha  109.65283
_cell_angle_beta   109.65650
_cell_angle_gamma  109.11180
_cell_volume       498.75865
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.12151 0.73877 0.75172 1.00000
  Ba2 Ba 0.76309 0.51156 0.88308 1.00000
  Ba3 Ba 0.98713 0.36974 0.24819 1.00000
  Ba4 Ba 0.63001 0.87847 0.61692 1.00000
  Ba5 Ba 0.26143 0.01310 0.38304 1.00000
  Ba6 Ba 0.62839 0.88006 0.11696 1.00000
  Ba7 Ba 0.11978 0.23705 0.74827 1.00000
  Ba8 Ba 0.48893 0.37154 0.25180 1.00000
  As1 As 0.25111 0.62507 0.12608 1.00000
  As2 As 0.49901 0.12505 0.87397 1.00000
  As3 As 0.87503 0.74898 0.37392 1.00000
  As4 As 0.37504 0.50108 0.62604 1.00000
  P1 P 0.74981 0.24981 0.50007 1.00000
  P2 P 0.99974 0.99974 0.99993 1.00000
Get direct link