Navigation

HEAS Data Platform · Materials Science Database

CeSi2Au5

Alexandria ALEX

Alex-ID: agm005986602 · Space group: Immm (#71)

Basic Information

Formula
CeSi2Au5
Alex-ID
agm005986602
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
156.50
ų
Cell a
4.3184
Å
Cell b
6.5421
Å
Cell c
6.5421
Å
α angle
67.26
°
β angle
70.73
°
γ angle
70.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSi2Au5
Ce
1.00 · 12.5%
Si
2.00 · 25.0%
Au
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0650
eV/atom
Formation energy
-0.3324
eV/atom
Corrected total energy
-35.8258
eV
Raw total energy
-35.8258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
9.1747
Total magnetisation
0.9279
μB

Additional Information

Prototype ID

AB2C5_581_spg71

Decomposition

Ce(SiAu2)2 Au

Computed at

2023-09-04 10:43:48

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: agm005986602).

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 agm005986602
data_agm005986602
_cell_length_a     4.31845
_cell_length_b     6.54212
_cell_length_c     6.54212
_cell_angle_alpha  67.25970
_cell_angle_beta   70.72819
_cell_angle_gamma  70.72820
_cell_volume       156.49540
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.75174 0.74826 0.74826 1.00000
  Si2 Si 0.24826 0.25174 0.25174 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.64562 0.55531 0.15345 1.00000
  Au3 Au 0.35438 0.44469 0.84655 1.00000
  Au4 Au 0.35438 0.84655 0.44469 1.00000
  Au5 Au 0.64562 0.15345 0.55531 1.00000
Get direct link