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Cs6AuCl3F2

Alexandria ALEX

Alex-ID: agm004599461 · Space group: C2/m (#12)

Basic Information

Formula
Cs6AuCl3F2
Alex-ID
agm004599461
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
477.23
ų
Cell a
4.8144
Å
Cell b
9.7381
Å
Cell c
10.7477
Å
α angle
103.29
°
β angle
102.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6AuCl3F2
Cs
6.00 · 50.0%
Au
1.00 · 8.3%
Cl
3.00 · 25.0%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-2.1004
eV/atom
Corrected total energy
-40.2232
eV
Raw total energy
-40.2232
eV

Electronic Structure

Indirect band gap
3.4010
eV
Direct band gap
3.6198
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_214_spg12

Decomposition

CsAu CsCl CsF

Computed at

2022-06-27 05:15:00.638573

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: agm004599461).

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 agm004599461
data_agm004599461
_cell_length_a     4.81443
_cell_length_b     9.73808
_cell_length_c     10.74771
_cell_angle_alpha  103.28799
_cell_angle_beta   102.94260
_cell_angle_gamma  90.00000
_cell_volume       477.23478
_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 0.32795 0.89155 0.65590 1.00000
  Cs2 Cs 0.67613 0.56800 0.35226 1.00000
  Cs3 Cs 0.67205 0.10845 0.34410 1.00000
  Cs4 Cs 0.01451 0.26830 0.02903 1.00000
  Cs5 Cs 0.98549 0.73170 0.97097 1.00000
  Cs6 Cs 0.32387 0.43200 0.64774 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.83755 0.16862 0.67510 1.00000
  Cl3 Cl 0.16245 0.83138 0.32490 1.00000
  F1 F 0.82542 0.65244 0.65085 1.00000
  F2 F 0.17458 0.34756 0.34915 1.00000
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