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CeCuRu

Alexandria ALEX

Alex-ID: agm070490952 · Space group: I4/mmm (#139)

Basic Information

Formula
CeCuRu
Alex-ID
agm070490952
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
108.78
ų
Cell a
8.0521
Å
Cell b
8.0521
Å
Cell c
8.0521
Å
α angle
152.82
°
β angle
152.82
°
γ angle
38.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCuRu
Ce
2.00 · 33.3%
Cu
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.2572
eV/atom
Corrected total energy
-40.2826
eV
Raw total energy
-40.2826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1115
eV
DOS at Fermi level
3.9642
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

Cu CeRu

Computed at

2025-04-16 14:23:37

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: agm070490952).

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 agm070490952
data_agm070490952
_cell_length_a     8.05212
_cell_length_b     8.05212
_cell_length_c     8.05212
_cell_angle_alpha  152.81514
_cell_angle_beta   152.81514
_cell_angle_gamma  38.82410
_cell_volume       108.78254
_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 0.33786 0.33786 0.00000 1.00000
  Ce2 Ce 0.66214 0.66214 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.12674 0.12674 0.00000 1.00000
  Ru2 Ru 0.87326 0.87326 0.00000 1.00000
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