Navigation

HEAS Data Platform · Materials Science Database

Cs2Si2Au

Alexandria ALEX

Alex-ID: agm005963988 · Space group: C2/c (#15)

Basic Information

Formula
Cs2Si2Au
Alex-ID
agm005963988
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
333.01
ų
Cell a
7.2605
Å
Cell b
7.2605
Å
Cell c
7.0357
Å
α angle
103.04
°
β angle
76.96
°
γ angle
111.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Si2Au
Cs
4.00 · 40.0%
Si
4.00 · 40.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1799
eV/atom
Formation energy
0.0143
eV/atom
Corrected total energy
-31.5297
eV
Raw total energy
-31.5296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0418
eV
DOS at Fermi level
5.7440
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2467_spg15

Decomposition

CsSi Si CsAu

Computed at

2023-08-04 09:20:06.473525

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: agm005963988).

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 agm005963988
data_agm005963988
_cell_length_a     7.26053
_cell_length_b     7.26053
_cell_length_c     7.03571
_cell_angle_alpha  103.03651
_cell_angle_beta   76.96350
_cell_angle_gamma  111.00938
_cell_volume       333.01313
_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 0.78245 0.15728 0.98717 1.00000
  Cs2 Cs 0.15728 0.78245 0.51283 1.00000
  Cs3 Cs 0.21755 0.84272 0.01283 1.00000
  Cs4 Cs 0.84272 0.21755 0.48717 1.00000
  Si1 Si 0.41260 0.31631 0.38358 1.00000
  Si2 Si 0.68369 0.58740 0.88358 1.00000
  Si3 Si 0.31631 0.41260 0.11642 1.00000
  Si4 Si 0.58740 0.68369 0.61642 1.00000
  Au1 Au 0.35289 0.35289 0.75000 1.00000
  Au2 Au 0.64711 0.64711 0.25000 1.00000
Get direct link