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Cs3Si

Alexandria ALEX

Alex-ID: agm005495558 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Cs3Si
Alex-ID
agm005495558
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
467.35
ų
Cell a
9.5466
Å
Cell b
9.5466
Å
Cell c
5.9212
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Si
Cs
6.00 · 75.0%
Si
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4017
eV/atom
Formation energy
0.3614
eV/atom
Corrected total energy
-13.0930
eV
Raw total energy
-13.0930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1212
Total magnetisation
2.0788
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

CsSi Cs

Computed at

2023-03-20 10:29:37.232800

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: agm005495558).

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 agm005495558
data_agm005495558
_cell_length_a     9.54664
_cell_length_b     9.54664
_cell_length_c     5.92117
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       467.34625
_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 0.19112 0.38225 0.25000 1.00000
  Cs2 Cs 0.61775 0.80888 0.25000 1.00000
  Cs3 Cs 0.19112 0.80888 0.25000 1.00000
  Cs4 Cs 0.80888 0.61775 0.75000 1.00000
  Cs5 Cs 0.38225 0.19112 0.75000 1.00000
  Cs6 Cs 0.80888 0.19112 0.75000 1.00000
  Si1 Si 0.33333 0.66667 0.75000 1.00000
  Si2 Si 0.66667 0.33333 0.25000 1.00000
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