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Ce3(CuGe)4

Alexandria ALEX

Alex-ID: agm003380271 · Space group: Immm (#71)

Basic Information

Formula
Ce3(CuGe)4
Alex-ID
agm003380271
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
212.04
ų
Cell a
4.1272
Å
Cell b
4.2042
Å
Cell c
12.5705
Å
α angle
80.37
°
β angle
80.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(CuGe)4
Ce
3.00 · 27.3%
Cu
4.00 · 36.4%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5295
eV/atom
Corrected total energy
-58.7358
eV
Raw total energy
-58.7358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
15.8199
Total magnetisation
1.9291
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

Ce3(CuGe)4

Computed at

2022-02-09 03:59:49.409964

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: agm003380271).

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 agm003380271
data_agm003380271
_cell_length_a     4.12716
_cell_length_b     4.20417
_cell_length_c     12.57050
_cell_angle_alpha  80.37042
_cell_angle_beta   80.54727
_cell_angle_gamma  89.99975
_cell_volume       212.03636
_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 0.15110 0.65085 0.69784 1.00000
  Ce2 Ce 0.84893 0.34917 0.30216 1.00000
  Ce3 Ce 0.00001 0.00002 0.99999 1.00000
  Cu1 Cu 0.59767 0.09629 0.80692 1.00000
  Cu2 Cu 0.25030 0.25049 0.49933 1.00000
  Cu3 Cu 0.74974 0.74954 0.50068 1.00000
  Cu4 Cu 0.40235 0.90374 0.19307 1.00000
  Ge1 Ge 0.55155 0.55132 0.89686 1.00000
  Ge2 Ge 0.44846 0.44870 0.10314 1.00000
  Ge3 Ge 0.30577 0.80599 0.38842 1.00000
  Ge4 Ge 0.69426 0.19404 0.61158 1.00000
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