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Ce5(CoAu2)2

Alexandria ALEX

Alex-ID: agm005672957 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ce5(CoAu2)2
Alex-ID
agm005672957
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
476.19
ų
Cell a
3.5575
Å
Cell b
7.5636
Å
Cell c
17.6970
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5(CoAu2)2
Ce
10.00 · 45.5%
Co
4.00 · 18.2%
Au
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.5185
eV/atom
Corrected total energy
-125.4588
eV
Raw total energy
-125.4588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
39.7169
Total magnetisation
3.1281
μB

Additional Information

Prototype ID

A2B4C5_112_spg55

Decomposition

Ce2Co2Au CeAu

Computed at

2023-06-21 17:35:41.183881

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: agm005672957).

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 agm005672957
data_agm005672957
_cell_length_a     3.55753
_cell_length_b     7.56360
_cell_length_c     17.69698
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00006
_cell_angle_gamma  90.00000
_cell_volume       476.18559
_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 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 1.00000 0.24379 0.21732 1.00000
  Ce4 Ce 0.00000 0.75621 0.78268 1.00000
  Ce5 Ce 0.00000 0.74379 0.28268 1.00000
  Ce6 Ce 1.00000 0.25621 0.71732 1.00000
  Ce7 Ce 1.00000 0.36331 0.41657 1.00000
  Ce8 Ce 0.00000 0.63669 0.58343 1.00000
  Ce9 Ce 0.00000 0.86331 0.08343 1.00000
  Ce10 Ce 1.00000 0.13669 0.91657 1.00000
  Co1 Co 0.50000 0.45517 0.30789 1.00000
  Co2 Co 0.50000 0.54483 0.69211 1.00000
  Co3 Co 0.50000 0.95517 0.19211 1.00000
  Co4 Co 0.50000 0.04483 0.80789 1.00000
  Au1 Au 0.50000 0.29788 0.57019 1.00000
  Au2 Au 0.50000 0.70212 0.42981 1.00000
  Au3 Au 0.50000 0.79788 0.92981 1.00000
  Au4 Au 0.50000 0.20212 0.07019 1.00000
  Au5 Au 0.50000 0.43534 0.84517 1.00000
  Au6 Au 0.50000 0.56466 0.15483 1.00000
  Au7 Au 0.50000 0.93534 0.65483 1.00000
  Au8 Au 0.50000 0.06466 0.34517 1.00000
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