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Ce2(CuGe)3

Alexandria ALEX

Alex-ID: agm005491171 · Space group: Amm2 (#38)

Basic Information

Formula
Ce2(CuGe)3
Alex-ID
agm005491171
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
151.87
ų
Cell a
8.9865
Å
Cell b
8.9865
Å
Cell c
4.1808
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2(CuGe)3
Ce
2.00 · 25.0%
Cu
3.00 · 37.5%
Ge
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1057
eV/atom
Formation energy
-0.4078
eV/atom
Corrected total energy
-41.4618
eV
Raw total energy
-41.4618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
13.4152
Total magnetisation
1.4283
μB

Additional Information

Prototype ID

A2B3C3_81_spg38

Decomposition

Ce2(CuGe)3

Computed at

2023-03-18 20:28:39.574084

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: agm005491171).

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 agm005491171
data_agm005491171
_cell_length_a     8.98653
_cell_length_b     8.98653
_cell_length_c     4.18081
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.26819
_cell_volume       151.87234
_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 0.16589 0.83411 0.50000 1.00000
  Ce2 Ce 0.37482 0.62518 0.00000 1.00000
  Cu1 Cu 0.79804 0.20196 0.50000 1.00000
  Cu2 Cu 0.01403 0.98597 0.00000 1.00000
  Cu3 Cu 0.59480 0.40520 0.00000 1.00000
  Ge1 Ge 0.93264 0.06736 0.50000 1.00000
  Ge2 Ge 0.52493 0.47507 0.50000 1.00000
  Ge3 Ge 0.73284 0.26716 0.00000 1.00000
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