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CsCd2BiF8

Alexandria ALEX

Alex-ID: agm004909656 · Space group: P-1 (#2)

Basic Information

Formula
CsCd2BiF8
Alex-ID
agm004909656
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
217.70
ų
Cell a
4.2396
Å
Cell b
6.2498
Å
Cell c
8.5423
Å
α angle
81.05
°
β angle
84.23
°
γ angle
77.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCd2BiF8
Cs
1.00 · 8.3%
Cd
2.00 · 16.7%
Bi
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0694
eV/atom
Formation energy
-2.6424
eV/atom
Corrected total energy
-49.6574
eV
Raw total energy
-49.6574
eV

Electronic Structure

Indirect band gap
3.9441
eV
Direct band gap
4.2464
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_524_spg2

Decomposition

CsCdF3 CdF2 CsBi2F7

Computed at

2022-12-20 01:23:07.286511

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: agm004909656).

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 agm004909656
data_agm004909656
_cell_length_a     4.23962
_cell_length_b     6.24979
_cell_length_c     8.54231
_cell_angle_alpha  81.04654
_cell_angle_beta   84.23338
_cell_angle_gamma  77.42451
_cell_volume       217.70047
_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 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.40027 0.44610 0.71619 1.00000
  Cd2 Cd 0.59973 0.55390 0.28381 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  F1 F 0.05695 0.72093 0.23513 1.00000
  F2 F 0.56293 0.80018 0.05716 1.00000
  F3 F 0.86181 0.24647 0.18103 1.00000
  F4 F 0.94305 0.27907 0.76487 1.00000
  F5 F 0.43707 0.19982 0.94284 1.00000
  F6 F 0.13819 0.75353 0.81897 1.00000
  F7 F 0.60528 0.67542 0.52222 1.00000
  F8 F 0.39472 0.32458 0.47778 1.00000
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