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Ce2Bi2Au3

Alexandria ALEX

Alex-ID: agm011237272 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Bi2Au3
Alex-ID
agm011237272
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.76
ų
Cell a
8.9190
Å
Cell b
8.9190
Å
Cell c
4.8937
Å
α angle
76.92
°
β angle
76.92
°
γ angle
30.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Bi2Au3
Ce
2.00 · 28.6%
Bi
2.00 · 28.6%
Au
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1186
eV/atom
Formation energy
-0.5179
eV/atom
Corrected total energy
-33.0870
eV
Raw total energy
-33.0870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
13.3354
Total magnetisation
1.8267
μB

Additional Information

Prototype ID

A2B2C3_489_spg2

Decomposition

Ce3Bi4Au3 CeAu3

Computed at

2024-03-03 09:39:11.674052

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: agm011237272).

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 agm011237272
data_agm011237272
_cell_length_a     8.91895
_cell_length_b     8.91895
_cell_length_c     4.89371
_cell_angle_alpha  76.92018
_cell_angle_beta   76.92018
_cell_angle_gamma  30.27058
_cell_volume       190.76257
_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 0.36682 0.36682 0.17121 1.00000
  Ce2 Ce 0.63318 0.63318 0.82879 1.00000
  Bi1 Bi 0.11660 0.11660 0.35275 1.00000
  Bi2 Bi 0.88340 0.88340 0.64725 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.25218 0.25218 0.76151 1.00000
  Au3 Au 0.74782 0.74782 0.23849 1.00000
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