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BPAu

Alexandria ALEX

Alex-ID: agm002123740 · Space group: C2/m (#12)

Basic Information

Formula
BPAu
Alex-ID
agm002123740
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.42
ų
Cell a
5.4669
Å
Cell b
3.2392
Å
Cell c
10.8151
Å
α angle
90.00
°
β angle
110.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BPAu
P
4.00 · 33.3%
B
4.00 · 33.3%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2047
eV/atom
Formation energy
-0.0678
eV/atom
Corrected total energy
-62.2722
eV
Raw total energy
-62.2722
eV

Electronic Structure

Indirect band gap
0.0342
eV
Direct band gap
0.2237
eV
DOS at Fermi level
1.8655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2968_spg44

Decomposition

BP Au

Computed at

2021-09-28 04:46:53

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: agm002123740).

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 agm002123740
data_agm002123740
_cell_length_a     5.46690
_cell_length_b     3.23916
_cell_length_c     10.81507
_cell_angle_alpha  90.00000
_cell_angle_beta   110.46774
_cell_angle_gamma  90.00000
_cell_volume       179.42409
_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
  P1 P 0.70858 0.00000 0.06436 1.00000
  P2 P 0.29142 0.00000 0.93564 1.00000
  P3 P 0.70858 0.50000 0.56436 1.00000
  P4 P 0.29142 0.50000 0.43564 1.00000
  B1 B 0.13879 0.00000 0.47919 1.00000
  B2 B 0.86121 0.00000 0.52081 1.00000
  B3 B 0.13879 0.50000 0.97919 1.00000
  B4 B 0.86121 0.50000 0.02081 1.00000
  Au1 Au 0.23530 0.00000 0.70597 1.00000
  Au2 Au 0.76470 0.00000 0.29403 1.00000
  Au3 Au 0.23530 0.50000 0.20597 1.00000
  Au4 Au 0.76470 0.50000 0.79403 1.00000
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