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Ce2CoAu

Alexandria ALEX

Alex-ID: agm003636610 · Space group: P-1 (#2)

Basic Information

Formula
Ce2CoAu
Alex-ID
agm003636610
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
184.14
ų
Cell a
4.8152
Å
Cell b
8.0174
Å
Cell c
5.6716
Å
α angle
113.41
°
β angle
111.06
°
γ angle
91.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2CoAu
Ce
4.00 · 50.0%
Co
2.00 · 25.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
-0.3814
eV/atom
Corrected total energy
-47.5894
eV
Raw total energy
-47.5894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
18.4791
Total magnetisation
2.3715
μB

Additional Information

Prototype ID

ABC2_4510_spg2

Decomposition

CeCo CeAu

Computed at

2022-04-14 09:05:16.832854

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: agm003636610).

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 agm003636610
data_agm003636610
_cell_length_a     4.81516
_cell_length_b     8.01735
_cell_length_c     5.67162
_cell_angle_alpha  113.40760
_cell_angle_beta   111.05892
_cell_angle_gamma  91.08192
_cell_volume       184.14266
_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 0.25705 0.91286 0.09412 1.00000
  Ce2 Ce 0.01782 0.35443 0.56746 1.00000
  Ce3 Ce 0.64303 0.20509 0.90344 1.00000
  Ce4 Ce 0.40381 0.64669 0.37678 1.00000
  Co1 Co 0.15447 0.21756 0.99410 1.00000
  Co2 Co 0.50639 0.34198 0.47684 1.00000
  Au1 Au 0.70360 0.62885 0.96611 1.00000
  Au2 Au 0.95727 0.93071 0.50480 1.00000
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