Navigation

HEAS Data Platform · Materials Science Database

Ce6Co3Ni3Bi8

Alexandria ALEX

Alex-ID: agm016765780 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Ce6Co3Ni3Bi8
Alex-ID
agm016765780
Elements
4
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
461.50
ų
Cell a
8.4338
Å
Cell b
8.4338
Å
Cell c
9.7137
Å
α angle
54.81
°
β angle
125.19
°
γ angle
109.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Co3Ni3Bi8
Ce
6.00 · 30.0%
Co
3.00 · 15.0%
Ni
3.00 · 15.0%
Bi
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-0.5282
eV/atom
Corrected total energy
-115.9371
eV
Raw total energy
-115.9371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
33.0219
Total magnetisation
1.1123
μB

Additional Information

Prototype ID

A3B3C6D8_0_spg5

Decomposition

CeBi2 Ce3Ni3Bi4 CeBi Co

Computed at

2025-01-22 10:39:46

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: agm016765780).

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 agm016765780
data_agm016765780
_cell_length_a     8.43381
_cell_length_b     8.43381
_cell_length_c     9.71370
_cell_angle_alpha  54.81317
_cell_angle_beta   125.18683
_cell_angle_gamma  109.42983
_cell_volume       461.49902
_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 0.12469 0.37187 0.12922 1.00000
  Ce2 Ce 0.37187 0.12469 0.87078 1.00000
  Ce3 Ce 0.62801 0.62801 0.50000 1.00000
  Ce4 Ce 0.87155 0.87155 0.00000 1.00000
  Ce5 Ce 0.75430 0.25064 0.37863 1.00000
  Ce6 Ce 0.25064 0.75430 0.62137 1.00000
  Co1 Co 0.62717 0.87488 0.62660 1.00000
  Co2 Co 0.87488 0.62717 0.37340 1.00000
  Co3 Co 0.12717 0.12717 0.50000 1.00000
  Ni1 Ni 0.37535 0.37535 0.00000 1.00000
  Ni2 Ni 0.75041 0.24910 0.87564 1.00000
  Ni3 Ni 0.24910 0.75041 0.12436 1.00000
  Bi1 Bi 0.66051 0.49981 0.91022 1.00000
  Bi2 Bi 0.99994 0.83880 0.74914 1.00000
  Bi3 Bi 0.83880 0.99994 0.25086 1.00000
  Bi4 Bi 0.49981 0.66051 0.08978 1.00000
  Bi5 Bi 0.00116 0.34071 0.75011 1.00000
  Bi6 Bi 0.16200 0.50044 0.41230 1.00000
  Bi7 Bi 0.34071 0.00116 0.24989 1.00000
  Bi8 Bi 0.50044 0.16200 0.58770 1.00000
Get direct link