Navigation

HEAS Data Platform · Materials Science Database

BaBi12Au7

Alexandria ALEX

Alex-ID: agm005802272 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
BaBi12Au7
Alex-ID
agm005802272
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
583.33
ų
Cell a
7.9148
Å
Cell b
9.5950
Å
Cell c
9.5950
Å
α angle
67.26
°
β angle
74.04
°
γ angle
105.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaBi12Au7
Ba
1.00 · 5.0%
Bi
12.00 · 60.0%
Au
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0618
eV/atom
Formation energy
-0.1141
eV/atom
Corrected total energy
-73.7173
eV
Raw total energy
-73.7173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

Ba(BiAu)2 Bi2Au

Computed at

2023-07-15 10:47:26.730902

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: agm005802272).

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 agm005802272
data_agm005802272
_cell_length_a     7.91478
_cell_length_b     9.59496
_cell_length_c     9.59496
_cell_angle_alpha  67.25735
_cell_angle_beta   74.04018
_cell_angle_gamma  105.95982
_cell_volume       583.32860
_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 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.80569 0.51206 0.16638 1.00000
  Bi2 Bi 0.02793 0.83362 0.67844 1.00000
  Bi3 Bi 0.42784 0.28384 0.07428 1.00000
  Bi4 Bi 0.49789 0.92572 0.35812 1.00000
  Bi5 Bi 0.70637 0.67844 0.48794 1.00000
  Bi6 Bi 0.85600 0.35812 0.71616 1.00000
  Bi7 Bi 0.14400 0.64188 0.28384 1.00000
  Bi8 Bi 0.29363 0.32156 0.51206 1.00000
  Bi9 Bi 0.50211 0.07428 0.64188 1.00000
  Bi10 Bi 0.57216 0.71616 0.92572 1.00000
  Bi11 Bi 0.97207 0.16638 0.32156 1.00000
  Bi12 Bi 0.19431 0.48794 0.83362 1.00000
  Au1 Au 0.79724 0.24223 0.07585 1.00000
  Au2 Au 0.12691 0.92415 0.31807 1.00000
  Au3 Au 0.44499 0.31807 0.75777 1.00000
  Au4 Au 0.50000 0.00000 0.00000 1.00000
  Au5 Au 0.55501 0.68193 0.24223 1.00000
  Au6 Au 0.87309 0.07585 0.68193 1.00000
  Au7 Au 0.20276 0.75777 0.92415 1.00000
Get direct link