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Cs4AuBr2F

Alexandria ALEX

Alex-ID: agm004775751 · Space group: P2/m (#10)

Basic Information

Formula
Cs4AuBr2F
Alex-ID
agm004775751
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
359.94
ų
Cell a
5.0638
Å
Cell b
8.6613
Å
Cell c
8.6920
Å
α angle
70.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4AuBr2F
Cs
4.00 · 50.0%
Au
1.00 · 12.5%
Br
2.00 · 25.0%
F
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-1.6413
eV/atom
Corrected total energy
-24.5995
eV
Raw total energy
-24.5995
eV

Electronic Structure

Indirect band gap
3.2982
eV
Direct band gap
3.4329
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

CsAu CsBr CsF

Computed at

2022-07-14 08:43:07.668339

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: agm004775751).

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 agm004775751
data_agm004775751
_cell_length_a     5.06382
_cell_length_b     8.66126
_cell_length_c     8.69202
_cell_angle_alpha  70.76300
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       359.93794
_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 0.73589 0.76414 1.00000
  Cs2 Cs 1.00000 0.26412 0.23586 1.00000
  Cs3 Cs 0.50000 0.71838 0.21757 1.00000
  Cs4 Cs 0.50000 0.28163 0.78243 1.00000
  Au1 Au 0.00000 0.49999 0.50000 1.00000
  Br1 Br 0.00000 0.00000 1.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  F1 F 0.50000 0.50000 1.00000 1.00000
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