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Ce2CuAu3

Alexandria ALEX

Alex-ID: agm005636062 · Space group: Fmmm (#69)

Basic Information

Formula
Ce2CuAu3
Alex-ID
agm005636062
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
261.64
ų
Cell a
5.8018
Å
Cell b
5.8018
Å
Cell c
8.8475
Å
α angle
103.20
°
β angle
103.20
°
γ angle
107.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2CuAu3
Ce
4.00 · 33.3%
Cu
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.5676
eV/atom
Corrected total energy
-58.5312
eV
Raw total energy
-58.5312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
23.5350
Total magnetisation
2.1258
μB

Additional Information

Prototype ID

AB2C3_769_spg69

Decomposition

Ce7Au10 CeAu2 Cu

Computed at

2023-08-17 15:38:58.207042

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: agm005636062).

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 agm005636062
data_agm005636062
_cell_length_a     5.80178
_cell_length_b     5.80178
_cell_length_c     8.84749
_cell_angle_alpha  103.19534
_cell_angle_beta   103.19534
_cell_angle_gamma  107.68535
_cell_volume       261.64055
_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 0.25000 0.75000 0.50000 1.00000
  Ce2 Ce 0.75769 0.75769 0.00000 1.00000
  Ce3 Ce 0.75000 0.25000 0.50000 1.00000
  Ce4 Ce 0.24231 0.24231 1.00000 1.00000
  Cu1 Cu 0.66752 0.66752 0.33504 1.00000
  Cu2 Cu 0.33248 0.33248 0.66496 1.00000
  Au1 Au 0.34710 0.82526 0.17236 1.00000
  Au2 Au 0.17474 0.65290 0.82764 1.00000
  Au3 Au 0.65290 0.17474 0.82764 1.00000
  Au4 Au 0.82526 0.34710 0.17236 1.00000
  Au5 Au 0.17238 0.17238 0.34475 1.00000
  Au6 Au 0.82762 0.82762 0.65525 1.00000
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