Navigation

HEAS Data Platform · Materials Science Database

Ce2BiAu4

Alexandria ALEX

Alex-ID: agm006014440 · Space group: R-3m (#166)

Basic Information

Formula
Ce2BiAu4
Alex-ID
agm006014440
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
181.59
ų
Cell a
5.0291
Å
Cell b
5.0291
Å
Cell c
8.7842
Å
α angle
73.37
°
β angle
73.37
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2BiAu4
Au
4.00 · 57.1%
Bi
1.00 · 14.3%
Ce
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1450
eV/atom
Formation energy
-0.4919
eV/atom
Corrected total energy
-32.3015
eV
Raw total energy
-32.3015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6313
Total magnetisation
1.2199
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Ce3Bi4Au3 CeAu2 CeAu3

Computed at

2023-09-06 19:55:42

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: agm006014440).

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 agm006014440
data_agm006014440
_cell_length_a     5.02907
_cell_length_b     5.02907
_cell_length_c     8.78424
_cell_angle_alpha  73.36608
_cell_angle_beta   73.36608
_cell_angle_gamma  59.99993
_cell_volume       181.58736
_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 0.86800 0.86800 0.39599 1.00000
  Au2 Au 0.13200 0.13200 0.60401 1.00000
  Au3 Au 0.61457 0.61457 0.15630 1.00000
  Au4 Au 0.38543 0.38543 0.84370 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.74765 0.74765 0.75705 1.00000
  Ce2 Ce 0.25235 0.25235 0.24295 1.00000
Get direct link