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Cs3Au2I

Alexandria ALEX

Alex-ID: agm005652649 · Space group: Immm (#71)

Basic Information

Formula
Cs3Au2I
Alex-ID
agm005652649
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
324.95
ų
Cell a
5.3284
Å
Cell b
7.5891
Å
Cell c
9.2775
Å
α angle
114.14
°
β angle
106.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Au2I
Cs
3.00 · 50.0%
Au
2.00 · 33.3%
I
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.7232
eV/atom
Corrected total energy
-15.0133
eV
Raw total energy
-15.0133
eV

Electronic Structure

Indirect band gap
2.8549
eV
Direct band gap
2.9225
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

CsAu CsI

Computed at

2023-08-18 08:01:16.493396

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: agm005652649).

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 agm005652649
data_agm005652649
_cell_length_a     5.32840
_cell_length_b     7.58913
_cell_length_c     9.27749
_cell_angle_alpha  114.14252
_cell_angle_beta   106.68851
_cell_angle_gamma  90.00000
_cell_volume       324.95379
_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 0.82511 0.32511 0.15022 1.00000
  Cs2 Cs 0.17489 0.67489 0.84978 1.00000
  Cs3 Cs 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.83507 0.83507 0.17015 1.00000
  Au2 Au 0.16493 0.16493 0.82985 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
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