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Ce4Co2Cu

Alexandria ALEX

Alex-ID: agm096484467 · Space group: P-1 (#2)

Basic Information

Formula
Ce4Co2Cu
Alex-ID
agm096484467
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
153.99
ų
Cell a
4.3411
Å
Cell b
4.8292
Å
Cell c
7.5661
Å
α angle
94.81
°
β angle
93.07
°
γ angle
102.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Co2Cu
Ce
4.00 · 57.1%
Co
2.00 · 28.6%
Cu
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1414
eV/atom
Formation energy
-0.0320
eV/atom
Corrected total energy
-42.3673
eV
Raw total energy
-42.3673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
16.1501
Total magnetisation
2.2784
μB

Additional Information

Prototype ID

AB2C4_1843_spg2

Decomposition

CeCo Ce CeCu

Computed at

2025-04-10 17:54:35

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: agm096484467).

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 agm096484467
data_agm096484467
_cell_length_a     4.34113
_cell_length_b     4.82919
_cell_length_c     7.56607
_cell_angle_alpha  94.81245
_cell_angle_beta   93.06673
_cell_angle_gamma  102.34653
_cell_volume       153.98518
_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 0.58024 0.84756 0.18680 1.00000
  Ce2 Ce 0.86953 0.65535 0.62918 1.00000
  Ce3 Ce 0.13047 0.34465 0.37082 1.00000
  Ce4 Ce 0.41976 0.15244 0.81320 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
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