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Cs4Au3F

Alexandria ALEX

Alex-ID: agm003559623 · Space group: Cmmm (#65)

Basic Information

Formula
Cs4Au3F
Alex-ID
agm003559623
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
359.43
ų
Cell a
5.0296
Å
Cell b
8.6938
Å
Cell c
8.6938
Å
α angle
109.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Au3F
Cs
4.00 · 50.0%
Au
3.00 · 37.5%
F
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
-0.9094
eV/atom
Corrected total energy
-21.9533
eV
Raw total energy
-21.9533
eV

Electronic Structure

Indirect band gap
2.1953
eV
Direct band gap
2.1953
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

CsAu CsF

Computed at

2022-03-22 11:29:18.128708

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: agm003559623).

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 agm003559623
data_agm003559623
_cell_length_a     5.02961
_cell_length_b     8.69379
_cell_length_c     8.69379
_cell_angle_alpha  109.00331
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.42944
_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 0.22861 0.22861 1.00000
  Cs2 Cs 0.50000 0.78105 0.21895 1.00000
  Cs3 Cs 0.00000 0.77139 0.77139 1.00000
  Cs4 Cs 0.50000 0.21895 0.78105 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.50000 0.50000 0.50000 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  F1 F 0.50000 0.00000 0.00000 1.00000
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