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Ba8Bi3AuI4

Alexandria ALEX

Alex-ID: agm004735331 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba8Bi3AuI4
Alex-ID
agm004735331
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
752.39
ų
Cell a
10.1276
Å
Cell b
10.2925
Å
Cell c
10.1280
Å
α angle
119.48
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Bi3AuI4
Ba
8.00 · 50.0%
Bi
3.00 · 18.8%
Au
1.00 · 6.3%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-1.2159
eV/atom
Corrected total energy
-55.9568
eV
Raw total energy
-55.9568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.1923
Total magnetisation
2.0242
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ba2BiI Ba2AuI

Computed at

2023-02-04 03:51:20.147481

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: agm004735331).

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 agm004735331
data_agm004735331
_cell_length_a     10.12758
_cell_length_b     10.29248
_cell_length_c     10.12803
_cell_angle_alpha  119.47564
_cell_angle_beta   119.99856
_cell_angle_gamma  90.00000
_cell_volume       752.38811
_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 0.23633 0.71932 0.98298 1.00000
  Ba2 Ba 0.23665 0.71962 0.47331 1.00000
  Ba3 Ba 0.25912 0.27734 0.51825 1.00000
  Ba4 Ba 0.74666 0.71932 0.98298 1.00000
  Ba5 Ba 0.25334 0.28068 0.01702 1.00000
  Ba6 Ba 0.74088 0.72266 0.48175 1.00000
  Ba7 Ba 0.76335 0.28038 0.52669 1.00000
  Ba8 Ba 0.76367 0.28068 0.01702 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.50000 1.00000
  Bi3 Bi 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
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