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CsSiAu3

Alexandria ALEX

Alex-ID: agm005751799 · Space group: C2/m (#12)

Basic Information

Formula
CsSiAu3
Alex-ID
agm005751799
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.99
ų
Cell a
6.8765
Å
Cell b
7.5346
Å
Cell c
6.7479
Å
α angle
56.06
°
β angle
88.91
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSiAu3
Cs
2.00 · 20.0%
Si
2.00 · 20.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1297
eV/atom
Formation energy
-0.1607
eV/atom
Corrected total energy
-33.8305
eV
Raw total energy
-33.8305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0803
eV
DOS at Fermi level
2.7777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7388_spg5

Decomposition

CsSiAu3

Computed at

2023-07-05 19:45:49.653061

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: agm005751799).

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 agm005751799
data_agm005751799
_cell_length_a     6.87654
_cell_length_b     7.53458
_cell_length_c     6.74792
_cell_angle_alpha  56.06306
_cell_angle_beta   88.90817
_cell_angle_gamma  89.99267
_cell_volume       289.98868
_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 0.35492 0.19019 0.34398 1.00000
  Cs2 Cs 0.33397 0.53264 0.65912 1.00000
  Si1 Si 0.84064 0.74971 0.22688 1.00000
  Si2 Si 0.84897 0.97502 0.77626 1.00000
  Au1 Au 0.84478 0.36236 0.50166 1.00000
  Au2 Au 0.15633 0.86277 0.00007 1.00000
  Au3 Au 0.53333 0.86130 0.00304 1.00000
  Au4 Au 0.84483 0.86211 0.50181 1.00000
  Au5 Au 0.84502 0.18560 0.00175 1.00000
  Au6 Au 0.84500 0.53872 0.00176 1.00000
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