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Ba2P2Au

Alexandria ALEX

Alex-ID: agm005961782 · Space group: C2/m (#12)

Basic Information

Formula
Ba2P2Au
Alex-ID
agm005961782
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.28
ų
Cell a
4.4551
Å
Cell b
6.3509
Å
Cell c
11.1542
Å
α angle
74.91
°
β angle
78.48
°
γ angle
69.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2P2Au
Ba
4.00 · 40.0%
P
4.00 · 40.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
-0.8676
eV/atom
Corrected total energy
-44.5610
eV
Raw total energy
-44.5610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
0.9600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1401_spg12

Decomposition

BaP BaPAu

Computed at

2023-08-04 04:55:22.056931

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: agm005961782).

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 agm005961782
data_agm005961782
_cell_length_a     4.45505
_cell_length_b     6.35088
_cell_length_c     11.15419
_cell_angle_alpha  74.90644
_cell_angle_beta   78.47636
_cell_angle_gamma  69.46298
_cell_volume       283.27944
_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 0.29702 0.75884 0.64742 1.00000
  Ba2 Ba 0.08751 0.73050 0.09418 1.00000
  Ba3 Ba 0.70298 0.24116 0.35258 1.00000
  Ba4 Ba 0.91249 0.26950 0.90582 1.00000
  P1 P 0.96051 0.65801 0.42073 1.00000
  P2 P 0.34686 0.16223 0.14415 1.00000
  P3 P 0.03949 0.34199 0.57927 1.00000
  P4 P 0.65314 0.83777 0.85585 1.00000
  Au1 Au 0.42934 0.81732 0.32350 1.00000
  Au2 Au 0.57066 0.18268 0.67650 1.00000
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