Navigation

HEAS Data Platform · Materials Science Database

CsIn3Au

Alexandria ALEX

Alex-ID: agm005808470 · Space group: I4mm (#107)

Basic Information

Formula
CsIn3Au
Alex-ID
agm005808470
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
156.44
ų
Cell a
5.0728
Å
Cell b
5.0750
Å
Cell c
7.0662
Å
α angle
68.81
°
β angle
68.79
°
γ angle
89.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsIn3Au
Cs
1.00 · 20.0%
In
3.00 · 60.0%
Au
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-0.1529
eV/atom
Corrected total energy
-13.2073
eV
Raw total energy
-13.2073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

CsIn2Au Cs2In3 In2Au

Computed at

2023-07-07 17:54:11.698342

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: agm005808470).

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 agm005808470
data_agm005808470
_cell_length_a     5.07277
_cell_length_b     5.07505
_cell_length_c     7.06615
_cell_angle_alpha  68.81095
_cell_angle_beta   68.79359
_cell_angle_gamma  89.77849
_cell_volume       156.43671
_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 0.40034 0.20383 0.90495 1.00000
  In1 In 0.64382 0.94737 0.41778 1.00000
  In2 In 0.14380 0.44718 0.41777 1.00000
  In3 In 0.79136 0.59486 0.12326 1.00000
  Au1 Au 0.02844 0.83193 0.64738 1.00000
Get direct link