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Cs3In2Au3

Alexandria ALEX

Alex-ID: agm005574697 · Space group: Cmcm (#63)

Basic Information

Formula
Cs3In2Au3
Alex-ID
agm005574697
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
607.53
ų
Cell a
4.3354
Å
Cell b
7.3829
Å
Cell c
19.8557
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3In2Au3
Cs
6.00 · 37.5%
In
4.00 · 25.0%
Au
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0599
eV/atom
Formation energy
-0.2204
eV/atom
Corrected total energy
-39.4071
eV
Raw total energy
-39.4071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
8.0586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_69_spg63

Decomposition

Cs4In2Au7 Cs2In3 CsAu

Computed at

2023-06-05 20:46:48.396763

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: agm005574697).

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 agm005574697
data_agm005574697
_cell_length_a     4.33543
_cell_length_b     7.38285
_cell_length_c     19.85568
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.07452
_cell_volume       607.52592
_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 0.62496 0.24992 0.04128 1.00000
  Cs2 Cs 0.37504 0.75008 0.54128 1.00000
  Cs3 Cs 0.62496 0.24992 0.45872 1.00000
  Cs4 Cs 0.37504 0.75008 0.95872 1.00000
  Cs5 Cs 0.56368 0.12735 0.25000 1.00000
  Cs6 Cs 0.43632 0.87265 0.75000 1.00000
  In1 In 0.69683 0.39366 0.65761 1.00000
  In2 In 0.30317 0.60634 0.15761 1.00000
  In3 In 0.69683 0.39366 0.84239 1.00000
  In4 In 0.30317 0.60634 0.34239 1.00000
  Au1 Au 0.92325 0.84650 0.11529 1.00000
  Au2 Au 0.07675 0.15350 0.61529 1.00000
  Au3 Au 0.92325 0.84650 0.38471 1.00000
  Au4 Au 0.07675 0.15350 0.88471 1.00000
  Au5 Au 0.82986 0.65971 0.25000 1.00000
  Au6 Au 0.17014 0.34029 0.75000 1.00000
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