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Ba8BiAu2

Alexandria ALEX

Alex-ID: agm006022151 · Space group: Cm (#8)

Basic Information

Formula
Ba8BiAu2
Alex-ID
agm006022151
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
545.36
ų
Cell a
7.6270
Å
Cell b
8.9634
Å
Cell c
8.9634
Å
α angle
111.13
°
β angle
99.74
°
γ angle
99.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8BiAu2
Ba
8.00 · 72.7%
Bi
1.00 · 9.1%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1048
eV/atom
Formation energy
-0.4026
eV/atom
Corrected total energy
-30.2459
eV
Raw total energy
-30.2459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
14.6066
Total magnetisation
0.3158
μB

Additional Information

Prototype ID

AB2C8_21_spg8

Decomposition

Ba3Au Ba5Bi3 Ba

Computed at

2023-09-24 17:12:02

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: agm006022151).

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 agm006022151
data_agm006022151
_cell_length_a     7.62704
_cell_length_b     8.96345
_cell_length_c     8.96345
_cell_angle_alpha  111.13452
_cell_angle_beta   99.74395
_cell_angle_gamma  99.74396
_cell_volume       545.36028
_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 0.58515 0.33979 0.07385 1.00000
  Ba2 Ba 0.58515 0.07385 0.33979 1.00000
  Ba3 Ba 0.19626 0.37051 0.37051 1.00000
  Ba4 Ba 0.96183 0.20905 0.78578 1.00000
  Ba5 Ba 0.96183 0.78578 0.20905 1.00000
  Ba6 Ba 0.78720 0.64847 0.64847 1.00000
  Ba7 Ba 0.36097 0.93389 0.64931 1.00000
  Ba8 Ba 0.36097 0.64931 0.93389 1.00000
  Bi1 Bi 0.18570 0.01007 0.01007 1.00000
  Au1 Au 0.50730 0.68942 0.32378 1.00000
  Au2 Au 0.50730 0.32378 0.68942 1.00000
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