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Cs7(AuF)2

Alexandria ALEX

Alex-ID: agm005571069 · Space group: Imm2 (#44)

Basic Information

Formula
Cs7(AuF)2
Alex-ID
agm005571069
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
624.03
ų
Cell a
4.4956
Å
Cell b
12.4807
Å
Cell c
12.9495
Å
α angle
118.81
°
β angle
100.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs7(AuF)2
Cs
7.00 · 63.6%
Au
2.00 · 18.2%
F
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0667
eV/atom
Formation energy
-1.1097
eV/atom
Corrected total energy
-27.5979
eV
Raw total energy
-27.5979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
6.2055
Total magnetisation
0.0088
μB

Additional Information

Prototype ID

A2B2C7_238_spg44

Decomposition

Cs6Au Cs2Au CsF

Computed at

2023-06-06 12:06:38.953945

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: agm005571069).

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 agm005571069
data_agm005571069
_cell_length_a     4.49561
_cell_length_b     12.48070
_cell_length_c     12.94951
_cell_angle_alpha  118.80946
_cell_angle_beta   99.99617
_cell_angle_gamma  90.00000
_cell_volume       624.02861
_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 0.17895 0.12863 0.35790 1.00000
  Cs2 Cs 0.11547 0.35874 0.23094 1.00000
  Cs3 Cs 0.50000 0.99369 1.00000 1.00000
  Cs4 Cs 0.40404 0.50901 0.80807 1.00000
  Cs5 Cs 0.59596 0.70094 0.19193 1.00000
  Cs6 Cs 0.82105 0.77073 0.64210 1.00000
  Cs7 Cs 0.88453 0.12780 0.76906 1.00000
  Au1 Au 0.00000 0.76786 1.00000 1.00000
  Au2 Au 0.50000 0.35721 1.00000 1.00000
  F1 F 0.37652 0.94615 0.75303 1.00000
  F2 F 0.62348 0.19312 0.24697 1.00000
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