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Cs6Au2IBr3

Alexandria ALEX

Alex-ID: agm004597282 · Space group: C2/m (#12)

Basic Information

Formula
Cs6Au2IBr3
Alex-ID
agm004597282
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
628.14
ų
Cell a
5.2752
Å
Cell b
10.6107
Å
Cell c
11.8404
Å
α angle
103.19
°
β angle
102.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6Au2IBr3
Cs
6.00 · 50.0%
Au
2.00 · 16.7%
I
1.00 · 8.3%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-1.2532
eV/atom
Corrected total energy
-33.3004
eV
Raw total energy
-33.3004
eV

Electronic Structure

Indirect band gap
3.1993
eV
Direct band gap
3.2717
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Cs5IBr4 CsAu CsI

Computed at

2022-06-26 11:25:35.490024

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: agm004597282).

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 agm004597282
data_agm004597282
_cell_length_a     5.27520
_cell_length_b     10.61072
_cell_length_c     11.84039
_cell_angle_alpha  103.19343
_cell_angle_beta   102.87136
_cell_angle_gamma  90.00000
_cell_volume       628.14036
_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 0.32895 0.91599 0.65790 1.00000
  Cs2 Cs 0.66616 0.58519 0.33233 1.00000
  Cs3 Cs 0.67105 0.08401 0.34210 1.00000
  Cs4 Cs 0.00012 0.26151 0.00024 1.00000
  Cs5 Cs 0.99988 0.73849 0.99976 1.00000
  Cs6 Cs 0.33384 0.41481 0.66767 1.00000
  Au1 Au 0.83210 0.66465 0.66419 1.00000
  Au2 Au 0.16790 0.33535 0.33581 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.83442 0.16783 0.66883 1.00000
  Br3 Br 0.16558 0.83217 0.33117 1.00000
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