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Ce2Si2Au

Alexandria ALEX

Alex-ID: agm003395752 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Si2Au
Alex-ID
agm003395752
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.34
ų
Cell a
4.3843
Å
Cell b
5.7954
Å
Cell c
9.5092
Å
α angle
87.72
°
β angle
76.67
°
γ angle
67.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Si2Au
Ce
4.00 · 40.0%
Si
4.00 · 40.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.6872
eV/atom
Corrected total energy
-58.8546
eV
Raw total energy
-58.8546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
18.7272
Total magnetisation
2.7257
μB

Additional Information

Prototype ID

AB2C2_1633_spg12

Decomposition

CeSiAu CeSi

Computed at

2022-02-11 23:10:13.169612

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: agm003395752).

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 agm003395752
data_agm003395752
_cell_length_a     4.38426
_cell_length_b     5.79536
_cell_length_c     9.50918
_cell_angle_alpha  87.71962
_cell_angle_beta   76.67186
_cell_angle_gamma  67.77432
_cell_volume       217.33538
_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
  Ce1 Ce 0.68176 0.31299 0.32348 1.00000
  Ce2 Ce 0.91558 0.27279 0.89604 1.00000
  Ce3 Ce 0.31824 0.68701 0.67652 1.00000
  Ce4 Ce 0.08442 0.72721 0.10396 1.00000
  Si1 Si 0.06699 0.30294 0.56308 1.00000
  Si2 Si 0.63009 0.84606 0.89377 1.00000
  Si3 Si 0.93301 0.69706 0.43692 1.00000
  Si4 Si 0.36991 0.15394 0.10623 1.00000
  Au1 Au 0.62655 0.09576 0.65114 1.00000
  Au2 Au 0.37345 0.90424 0.34886 1.00000
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