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Ce4Cu(SiGe)2

Alexandria ALEX

Alex-ID: agm004564698 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ce4Cu(SiGe)2
Alex-ID
agm004564698
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.94
ų
Cell a
5.7663
Å
Cell b
5.9570
Å
Cell c
5.9570
Å
α angle
88.39
°
β angle
82.30
°
γ angle
82.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Cu(SiGe)2
Ce
4.00 · 44.4%
Cu
1.00 · 11.1%
Si
2.00 · 22.2%
Ge
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2038
eV/atom
Formation energy
-0.4644
eV/atom
Corrected total energy
-52.1559
eV
Raw total energy
-52.1559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
20.3634
Total magnetisation
4.0870
μB

Additional Information

Prototype ID

AB2C2D4_164_spg12

Decomposition

Ce5Ge4 Ce2CuSi3 CeCuSi

Computed at

2022-06-19 21:23:51.334469

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: agm004564698).

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 agm004564698
data_agm004564698
_cell_length_a     5.76633
_cell_length_b     5.95704
_cell_length_c     5.95704
_cell_angle_alpha  88.38998
_cell_angle_beta   82.30229
_cell_angle_gamma  82.30229
_cell_volume       200.94369
_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 0.24782 0.57550 0.15234 1.00000
  Ce2 Ce 0.75218 0.84766 0.42450 1.00000
  Ce3 Ce 0.75218 0.42450 0.84766 1.00000
  Ce4 Ce 0.24782 0.15234 0.57550 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.10207 0.10754 0.10754 1.00000
  Si2 Si 0.89793 0.89246 0.89246 1.00000
  Ge1 Ge 0.23774 0.65124 0.65124 1.00000
  Ge2 Ge 0.76226 0.34876 0.34876 1.00000
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