Navigation

HEAS Data Platform · Materials Science Database

Ce2BiAu8

Alexandria ALEX

Alex-ID: agm005990927 · Space group: C2/m (#12)

Basic Information

Formula
Ce2BiAu8
Alex-ID
agm005990927
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.89
ų
Cell a
4.9705
Å
Cell b
5.7938
Å
Cell c
10.3877
Å
α angle
123.86
°
β angle
103.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2BiAu8
Au
8.00 · 72.7%
Bi
1.00 · 9.1%
Ce
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-0.4269
eV/atom
Corrected total energy
-46.6638
eV
Raw total energy
-46.6638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
11.8869
Total magnetisation
1.5751
μB

Additional Information

Prototype ID

AB2C8_296_spg12

Decomposition

CeAu6 BiAu CeAu3

Computed at

2023-10-10 12:28:40.904502

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: agm005990927).

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 agm005990927
data_agm005990927
_cell_length_a     4.97052
_cell_length_b     5.79384
_cell_length_c     10.38765
_cell_angle_alpha  123.85748
_cell_angle_beta   103.84241
_cell_angle_gamma  89.99999
_cell_volume       237.88637
_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
  Au1 Au 0.58640 0.63661 0.17281 1.00000
  Au2 Au 0.31912 0.77123 0.63825 1.00000
  Au3 Au 0.24319 0.15063 0.48638 1.00000
  Au4 Au 0.94294 0.18867 0.88589 1.00000
  Au5 Au 0.75681 0.84937 0.51362 1.00000
  Au6 Au 0.68088 0.22877 0.36175 1.00000
  Au7 Au 0.41360 0.36339 0.82719 1.00000
  Au8 Au 0.05706 0.81133 0.11411 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
  Ce1 Ce 0.13886 0.45948 0.27773 1.00000
  Ce2 Ce 0.86114 0.54052 0.72227 1.00000
Get direct link