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CeSi2Au3

Alexandria ALEX

Alex-ID: agm005669735 · Space group: C2/m (#12)

Basic Information

Formula
CeSi2Au3
Alex-ID
agm005669735
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
350.03
ų
Cell a
4.3247
Å
Cell b
8.6087
Å
Cell c
10.1330
Å
α angle
106.01
°
β angle
90.00
°
γ angle
104.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSi2Au3
Ce
3.00 · 16.7%
Si
6.00 · 33.3%
Au
9.00 · 50.0%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
-0.4400
eV/atom
Corrected total energy
-87.7555
eV
Raw total energy
-87.7555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
21.3589
Total magnetisation
2.4959
μB

Additional Information

Prototype ID

AB2C3_2319_spg12

Decomposition

Ce(SiAu)2 Ce(SiAu2)2

Computed at

2023-08-24 23:41:01.891391

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: agm005669735).

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 agm005669735
data_agm005669735
_cell_length_a     4.32469
_cell_length_b     8.60874
_cell_length_c     10.13298
_cell_angle_alpha  106.00511
_cell_angle_beta   90.00000
_cell_angle_gamma  104.54733
_cell_volume       350.02925
_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 0.15611 0.31221 0.70121 1.00000
  Ce2 Ce 0.84389 0.68779 0.29879 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.19812 0.39623 0.10459 1.00000
  Si2 Si 0.80188 0.60377 0.89541 1.00000
  Si3 Si 0.47589 0.95178 0.22521 1.00000
  Si4 Si 0.52411 0.04822 0.77479 1.00000
  Si5 Si 0.35599 0.71198 0.54560 1.00000
  Si6 Si 0.64401 0.28802 0.45440 1.00000
  Au1 Au 0.03941 0.07883 0.34036 1.00000
  Au2 Au 0.96059 0.92117 0.65964 1.00000
  Au3 Au 0.21865 0.43730 0.37035 1.00000
  Au4 Au 0.78135 0.56270 0.62965 1.00000
  Au5 Au 0.62564 0.25129 0.19443 1.00000
  Au6 Au 0.37436 0.74871 0.80557 1.00000
  Au7 Au 0.50000 0.00000 0.50000 1.00000
  Au8 Au 0.33740 0.67480 0.05570 1.00000
  Au9 Au 0.66260 0.32520 0.94430 1.00000
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