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CaCe2Bi3

Alexandria ALEX

Alex-ID: agm015540652 · Space group: C2/m (#12)

Basic Information

Formula
CaCe2Bi3
Alex-ID
agm015540652
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
414.44
ų
Cell a
7.9886
Å
Cell b
7.9886
Å
Cell c
7.9551
Å
α angle
80.38
°
β angle
99.62
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe2Bi3
Ca
2.00 · 16.7%
Ce
4.00 · 33.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.7924
eV/atom
Corrected total energy
-60.5345
eV
Raw total energy
-60.5345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
16.7345
Total magnetisation
2.0597
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

CaCe2Bi3

Computed at

2024-12-30 23:26:47

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: agm015540652).

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 agm015540652
data_agm015540652
_cell_length_a     7.98856
_cell_length_b     7.98856
_cell_length_c     7.95514
_cell_angle_alpha  80.37697
_cell_angle_beta   99.62303
_cell_angle_gamma  60.01683
_cell_volume       414.44258
_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 0.66607 0.66607 0.00000 1.00000
  Ca2 Ca 0.33393 0.33393 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.83182 0.83182 0.50000 1.00000
  Ce4 Ce 0.16818 0.16818 0.50000 1.00000
  Bi1 Bi 0.75694 0.24306 0.25493 1.00000
  Bi2 Bi 0.24306 0.75694 0.74507 1.00000
  Bi3 Bi 0.08476 0.58645 0.25487 1.00000
  Bi4 Bi 0.41355 0.91524 0.25487 1.00000
  Bi5 Bi 0.58645 0.08476 0.74513 1.00000
  Bi6 Bi 0.91524 0.41355 0.74513 1.00000
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