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Cs3Au2Br

Alexandria ALEX

Alex-ID: agm040644820 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs3Au2Br
Alex-ID
agm040644820
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
303.06
ų
Cell a
5.2267
Å
Cell b
5.2224
Å
Cell c
11.7011
Å
α angle
102.87
°
β angle
102.91
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Au2Br
Cs
3.00 · 50.0%
Au
2.00 · 33.3%
Br
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-0.8064
eV/atom
Corrected total energy
-15.6353
eV
Raw total energy
-15.6353
eV

Electronic Structure

Indirect band gap
2.6686
eV
Direct band gap
2.7213
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_648_spg12

Decomposition

CsAu CsBr

Computed at

2025-04-15 04:15:55

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: agm040644820).

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 agm040644820
data_agm040644820
_cell_length_a     5.22667
_cell_length_b     5.22242
_cell_length_c     11.70111
_cell_angle_alpha  102.87084
_cell_angle_beta   102.90823
_cell_angle_gamma  90.07164
_cell_volume       303.06055
_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 0.94336 0.94576 0.89017 1.00000
  Cs2 Cs 0.27757 0.28043 0.55895 1.00000
  Cs3 Cs 0.60948 0.61118 0.22093 1.00000
  Au1 Au 0.11070 0.11228 0.22333 1.00000
  Au2 Au 0.77625 0.77928 0.55664 1.00000
  Br1 Br 0.44331 0.44580 0.88995 1.00000
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