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Cs12Au5F2

Alexandria ALEX

Alex-ID: agm005652771 · Space group: C2/m (#12)

Basic Information

Formula
Cs12Au5F2
Alex-ID
agm005652771
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,014.35
ų
Cell a
11.1047
Å
Cell b
11.1047
Å
Cell c
11.2478
Å
α angle
75.38
°
β angle
75.38
°
γ angle
49.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs12Au5F2
Cs
12.00 · 63.2%
Au
5.00 · 26.3%
F
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-0.7411
eV/atom
Corrected total energy
-43.5854
eV
Raw total energy
-43.5854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9349
Total magnetisation
-0.0052
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

Cs2Au CsF

Computed at

2023-06-28 15:17:16.525042

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: agm005652771).

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 agm005652771
data_agm005652771
_cell_length_a     11.10469
_cell_length_b     11.10469
_cell_length_c     11.24778
_cell_angle_alpha  75.37659
_cell_angle_beta   75.37659
_cell_angle_gamma  49.58347
_cell_volume       1014.34653
_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 0.00472 0.00472 0.18014 1.00000
  Cs2 Cs 0.42038 0.91038 0.91204 1.00000
  Cs3 Cs 0.91038 0.42038 0.91204 1.00000
  Cs4 Cs 0.39962 0.90187 0.42831 1.00000
  Cs5 Cs 0.90187 0.39962 0.42831 1.00000
  Cs6 Cs 0.50182 0.50182 0.80944 1.00000
  Cs7 Cs 0.49818 0.49818 0.19056 1.00000
  Cs8 Cs 0.60038 0.09813 0.57169 1.00000
  Cs9 Cs 0.09813 0.60038 0.57169 1.00000
  Cs10 Cs 0.57962 0.08962 0.08796 1.00000
  Cs11 Cs 0.08962 0.57962 0.08796 1.00000
  Cs12 Cs 0.99528 0.99528 0.81986 1.00000
  Au1 Au 0.69347 0.69347 0.65516 1.00000
  Au2 Au 0.68402 0.68402 0.15362 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
  Au4 Au 0.31598 0.31598 0.84638 1.00000
  Au5 Au 0.30653 0.30653 0.34484 1.00000
  F1 F 0.74972 0.25028 0.00000 1.00000
  F2 F 0.25028 0.74972 0.00000 1.00000
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