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Ce5Cu2Au5

Alexandria ALEX

Alex-ID: agm005666076 · Space group: C2/m (#12)

Basic Information

Formula
Ce5Cu2Au5
Alex-ID
agm005666076
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.12
ų
Cell a
4.3536
Å
Cell b
8.2344
Å
Cell c
8.5272
Å
α angle
90.45
°
β angle
75.21
°
γ angle
74.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Cu2Au5
Ce
5.00 · 41.7%
Cu
2.00 · 16.7%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-0.4907
eV/atom
Corrected total energy
-60.2647
eV
Raw total energy
-60.2647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
32.5530
Total magnetisation
4.5595
μB

Additional Information

Prototype ID

A2B5C5_26_spg12

Decomposition

CeCuAu CeAu

Computed at

2023-06-18 23:48:19.440962

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: agm005666076).

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 agm005666076
data_agm005666076
_cell_length_a     4.35362
_cell_length_b     8.23436
_cell_length_c     8.52722
_cell_angle_alpha  90.45270
_cell_angle_beta   75.20993
_cell_angle_gamma  74.67125
_cell_volume       284.11877
_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 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.69337 0.70541 0.90785 1.00000
  Ce3 Ce 0.38157 0.92685 0.31001 1.00000
  Ce4 Ce 0.61843 0.07315 0.68999 1.00000
  Ce5 Ce 0.30663 0.29459 0.09215 1.00000
  Cu1 Cu 0.38398 0.47427 0.75777 1.00000
  Cu2 Cu 0.61602 0.52573 0.24223 1.00000
  Au1 Au 0.71115 0.21843 0.35927 1.00000
  Au2 Au 0.92703 0.31421 0.83172 1.00000
  Au3 Au 0.07297 0.68579 0.16828 1.00000
  Au4 Au 0.28885 0.78157 0.64073 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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