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Ce5(BiAu)2

Alexandria ALEX

Alex-ID: agm010036471 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Ce5(BiAu)2
Alex-ID
agm010036471
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
541.78
ų
Cell a
8.9777
Å
Cell b
8.9777
Å
Cell c
8.1877
Å
α angle
90.00
°
β angle
90.00
°
γ angle
124.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5(BiAu)2
Ce
10.00 · 55.6%
Bi
4.00 · 22.2%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-0.5712
eV/atom
Corrected total energy
-98.2534
eV
Raw total energy
-98.2534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
66.5927
Total magnetisation
11.1471
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Ce5Bi3Au Ce CeAu

Computed at

2024-03-24 10:43:32.233629

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: agm010036471).

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 agm010036471
data_agm010036471
_cell_length_a     8.97772
_cell_length_b     8.97772
_cell_length_c     8.18770
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.81744
_cell_volume       541.78111
_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 0.00000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Ce3 Ce 0.45698 0.20481 0.33414 1.00000
  Ce4 Ce 0.79519 0.54302 0.66586 1.00000
  Ce5 Ce 0.29519 0.04302 0.83414 1.00000
  Ce6 Ce 0.95698 0.70481 0.16586 1.00000
  Ce7 Ce 0.54302 0.79519 0.66586 1.00000
  Ce8 Ce 0.20481 0.45698 0.33414 1.00000
  Ce9 Ce 0.70481 0.95698 0.16586 1.00000
  Ce10 Ce 0.04302 0.29519 0.83414 1.00000
  Bi1 Bi 0.20792 0.79208 0.50000 1.00000
  Bi2 Bi 0.70792 0.29208 0.00000 1.00000
  Bi3 Bi 0.79208 0.20792 0.50000 1.00000
  Bi4 Bi 0.29208 0.70792 0.00000 1.00000
  Au1 Au 0.12743 0.12743 0.12957 1.00000
  Au2 Au 0.87257 0.87257 0.87043 1.00000
  Au3 Au 0.37257 0.37257 0.62957 1.00000
  Au4 Au 0.62743 0.62743 0.37043 1.00000
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