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CsSiAu2

Alexandria ALEX

Alex-ID: agm005703543 · Space group: P2_1/c (#14)

Basic Information

Formula
CsSiAu2
Alex-ID
agm005703543
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
583.86
ų
Cell a
8.4801
Å
Cell b
7.6259
Å
Cell c
10.7060
Å
α angle
90.00
°
β angle
90.00
°
γ angle
57.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSiAu2
Cs
4.00 · 25.0%
Si
4.00 · 25.0%
Au
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1369
eV/atom
Formation energy
-0.1531
eV/atom
Corrected total energy
-53.7865
eV
Raw total energy
-53.7865
eV

Electronic Structure

Indirect band gap
0.0064
eV
Direct band gap
0.0064
eV
DOS at Fermi level
0.7417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_55_spg64

Decomposition

CsSiAu2

Computed at

2023-07-13 13:29:47.878948

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: agm005703543).

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 agm005703543
data_agm005703543
_cell_length_a     8.48009
_cell_length_b     7.62587
_cell_length_c     10.70596
_cell_angle_alpha  89.99989
_cell_angle_beta   89.99992
_cell_angle_gamma  57.49277
_cell_volume       583.86143
_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 0.71435 0.61727 0.55152 1.00000
  Cs2 Cs 0.28565 0.88273 0.05152 1.00000
  Cs3 Cs 0.28565 0.38273 0.44848 1.00000
  Cs4 Cs 0.71435 0.11727 0.94848 1.00000
  Si1 Si 0.79459 0.09188 0.38304 1.00000
  Si2 Si 0.20541 0.40811 0.88304 1.00000
  Si3 Si 0.20541 0.90812 0.61696 1.00000
  Si4 Si 0.79459 0.59189 0.11696 1.00000
  Au1 Au 0.86682 0.01891 0.60088 1.00000
  Au2 Au 0.13318 0.48109 0.10088 1.00000
  Au3 Au 0.13318 0.98109 0.39912 1.00000
  Au4 Au 0.86682 0.51891 0.89912 1.00000
  Au5 Au 0.84924 0.81355 0.25082 1.00000
  Au6 Au 0.15076 0.68645 0.75082 1.00000
  Au7 Au 0.15076 0.18645 0.74918 1.00000
  Au8 Au 0.84924 0.31355 0.24918 1.00000
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