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Ce5(SiGe)2

Alexandria ALEX

Alex-ID: agm003315411 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Ce5(SiGe)2
Alex-ID
agm003315411
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
447.29
ų
Cell a
7.7999
Å
Cell b
7.7464
Å
Cell c
8.3548
Å
α angle
117.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5(SiGe)2
Ce
10.00 · 55.6%
Si
4.00 · 22.2%
Ge
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.6680
eV/atom
Corrected total energy
-111.5239
eV
Raw total energy
-111.5239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
40.3927
Total magnetisation
7.7929
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Ce4Ge3 Ce5Si2Ge CeSi

Computed at

2022-01-22 02:45:28.952235

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: agm003315411).

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 agm003315411
data_agm003315411
_cell_length_a     7.79986
_cell_length_b     7.74645
_cell_length_c     8.35485
_cell_angle_alpha  117.61901
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       447.28705
_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
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Ce3 Ce 0.81863 0.82219 0.27403 1.00000
  Ce4 Ce 0.18137 0.45184 0.27403 1.00000
  Ce5 Ce 0.31863 0.95184 0.27403 1.00000
  Ce6 Ce 0.68137 0.32219 0.27403 1.00000
  Ce7 Ce 0.18137 0.17781 0.72597 1.00000
  Ce8 Ce 0.81863 0.54816 0.72597 1.00000
  Ce9 Ce 0.68137 0.04816 0.72597 1.00000
  Ce10 Ce 0.31863 0.67781 0.72597 1.00000
  Si1 Si 0.61274 0.88920 0.00000 1.00000
  Si2 Si 0.38726 0.11080 1.00000 1.00000
  Si3 Si 0.11274 0.61080 1.00000 1.00000
  Si4 Si 0.88726 0.38920 0.00000 1.00000
  Ge1 Ge 0.00000 0.21093 0.42185 1.00000
  Ge2 Ge 0.50000 0.71093 0.42185 1.00000
  Ge3 Ge 0.00000 0.78907 0.57815 1.00000
  Ge4 Ge 0.50000 0.28907 0.57815 1.00000
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