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Cs2In4Au5

Alexandria ALEX

Alex-ID: agm005667166 · Space group: Fmmm (#69)

Basic Information

Formula
Cs2In4Au5
Alex-ID
agm005667166
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
330.23
ų
Cell a
6.9723
Å
Cell b
6.9703
Å
Cell c
8.5865
Å
α angle
78.28
°
β angle
66.05
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2In4Au5
Cs
2.00 · 18.2%
In
4.00 · 36.4%
Au
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-0.2473
eV/atom
Corrected total energy
-31.8985
eV
Raw total energy
-31.8985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8509
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_382_spg69

Decomposition

Cs4In2Au7 In2Au

Computed at

2023-06-21 15:46:24.280681

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: agm005667166).

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 agm005667166
data_agm005667166
_cell_length_a     6.97233
_cell_length_b     6.97034
_cell_length_c     8.58649
_cell_angle_alpha  78.28399
_cell_angle_beta   66.04582
_cell_angle_gamma  59.99055
_cell_volume       330.23407
_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 0.86620 1.00000 0.26761 1.00000
  Cs2 Cs 0.13380 0.00000 0.73239 1.00000
  In1 In 0.46276 0.32738 0.74711 1.00000
  In2 In 0.53724 0.67262 0.25289 1.00000
  In3 In 0.20987 0.32738 0.25289 1.00000
  In4 In 0.79013 0.67262 0.74711 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  Au3 Au 0.50000 0.50000 0.00000 1.00000
  Au4 Au 0.25000 0.50000 0.50000 1.00000
  Au5 Au 0.75000 0.50000 0.50000 1.00000
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