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Cs6H2Au3Br

Alexandria ALEX

Alex-ID: agm004596751 · Space group: C2/m (#12)

Basic Information

Formula
Cs6H2Au3Br
Alex-ID
agm004596751
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
537.54
ų
Cell a
5.0014
Å
Cell b
10.1277
Å
Cell c
11.2371
Å
α angle
104.01
°
β angle
102.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6H2Au3Br
Cs
6.00 · 50.0%
H
2.00 · 16.7%
Au
3.00 · 25.0%
Br
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-0.5103
eV/atom
Corrected total energy
-29.2464
eV
Raw total energy
-29.2464
eV

Electronic Structure

Indirect band gap
2.2196
eV
Direct band gap
2.2420
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0950
μB

Additional Information

Prototype ID

AB2C3D6_214_spg12

Decomposition

CsH Cs5Au4 CsH2Au CsBr

Computed at

2022-06-27 11:53:50.199422

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: agm004596751).

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 agm004596751
data_agm004596751
_cell_length_a     5.00138
_cell_length_b     10.12766
_cell_length_c     11.23714
_cell_angle_alpha  104.00865
_cell_angle_beta   102.85815
_cell_angle_gamma  90.00000
_cell_volume       537.53635
_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 0.33113 0.89746 0.66226 1.00000
  Cs2 Cs 0.67460 0.56587 0.34920 1.00000
  Cs3 Cs 0.66887 0.10254 0.33774 1.00000
  Cs4 Cs 0.01182 0.25763 0.02364 1.00000
  Cs5 Cs 0.98818 0.74237 0.97636 1.00000
  Cs6 Cs 0.32540 0.43413 0.65080 1.00000
  H1 H 0.82850 0.66108 0.65701 1.00000
  H2 H 0.17150 0.33892 0.34299 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.83757 0.17281 0.67515 1.00000
  Au3 Au 0.16243 0.82719 0.32485 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
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