Navigation

HEAS Data Platform · Materials Science Database

CaCe5Bi6

Alexandria ALEX

Alex-ID: agm033246121 · Space group: C2/m (#12)

Basic Information

Formula
CaCe5Bi6
Alex-ID
agm033246121
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
414.60
ų
Cell a
10.2928
Å
Cell b
10.2928
Å
Cell c
9.2103
Å
α angle
77.08
°
β angle
102.92
°
γ angle
154.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe5Bi6
Ca
1.00 · 8.3%
Ce
5.00 · 41.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.7913
eV/atom
Corrected total energy
-64.4530
eV
Raw total energy
-64.4530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
28.9393
Total magnetisation
3.8539
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

CaCe5Bi6

Computed at

2024-12-25 20:25:49

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: agm033246121).

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 agm033246121
data_agm033246121
_cell_length_a     10.29278
_cell_length_b     10.29278
_cell_length_c     9.21030
_cell_angle_alpha  77.08043
_cell_angle_beta   102.91957
_cell_angle_gamma  154.11636
_cell_volume       414.59918
_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
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.83464 0.16536 0.66597 1.00000
  Ce3 Ce 0.16536 0.83464 0.33403 1.00000
  Ce4 Ce 0.83433 0.16567 0.16859 1.00000
  Ce5 Ce 0.16567 0.83433 0.83141 1.00000
  Bi1 Bi 0.33198 0.66802 0.41583 1.00000
  Bi2 Bi 0.66691 0.33309 0.08318 1.00000
  Bi3 Bi 0.66802 0.33198 0.58417 1.00000
  Bi4 Bi 0.00012 0.99988 0.75432 1.00000
  Bi5 Bi 0.99988 0.00012 0.24568 1.00000
  Bi6 Bi 0.33309 0.66691 0.91682 1.00000
Get direct link