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Cs8BiAuF2

Alexandria ALEX

Alex-ID: agm004916612 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Cs8BiAuF2
Alex-ID
agm004916612
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
811.26
ų
Cell a
9.2464
Å
Cell b
9.2464
Å
Cell c
10.9568
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8BiAuF2
Cs
8.00 · 66.7%
Bi
1.00 · 8.3%
Au
1.00 · 8.3%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0718
eV/atom
Formation energy
-1.0643
eV/atom
Corrected total energy
-29.6227
eV
Raw total energy
-29.6227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
5.9511
Total magnetisation
0.7681
μB

Additional Information

Prototype ID

ABC2D8_183_spg164

Decomposition

Cs3Bi Cs5BiAu2 CsF Cs

Computed at

2022-12-21 08:07:33.945453

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: agm004916612).

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 agm004916612
data_agm004916612
_cell_length_a     9.24640
_cell_length_b     9.24640
_cell_length_c     10.95680
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       811.25935
_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
  Cs1 Cs 0.83460 0.16540 0.22546 1.00000
  Cs2 Cs 0.83460 0.66919 0.22546 1.00000
  Cs3 Cs 0.33081 0.16540 0.22546 1.00000
  Cs4 Cs 0.66919 0.83460 0.77454 1.00000
  Cs5 Cs 0.33333 0.66667 0.43610 1.00000
  Cs6 Cs 0.66667 0.33333 0.56390 1.00000
  Cs7 Cs 0.16540 0.83460 0.77454 1.00000
  Cs8 Cs 0.16540 0.33081 0.77454 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  F1 F 0.66667 0.33333 0.31388 1.00000
  F2 F 0.33333 0.66667 0.68612 1.00000
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