Navigation

HEAS Data Platform · Materials Science Database

Ce2Cu2Si

Alexandria ALEX

Alex-ID: agm014459254 · Space group: Cmmm (#65)

Basic Information

Formula
Ce2Cu2Si
Alex-ID
agm014459254
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
99.95
ų
Cell a
6.7091
Å
Cell b
6.7091
Å
Cell c
3.7837
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Cu2Si
Ce
2.00 · 40.0%
Cu
2.00 · 40.0%
Si
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-0.3176
eV/atom
Corrected total energy
-27.1986
eV
Raw total energy
-27.1986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5794
Total magnetisation
1.3011
μB

Additional Information

Prototype ID

AB2C2_417_spg65

Decomposition

CeCu CeCuSi

Computed at

2025-04-16 04:26:13

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: agm014459254).

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 agm014459254
data_agm014459254
_cell_length_a     6.70906
_cell_length_b     6.70906
_cell_length_c     3.78370
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.06386
_cell_volume       99.95216
_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 0.39087 0.60913 0.50000 1.00000
  Ce2 Ce 0.60913 0.39087 0.50000 1.00000
  Cu1 Cu 0.80304 0.19696 0.00000 1.00000
  Cu2 Cu 0.19696 0.80304 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
Get direct link