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Ca2La(CeBi2)3

Alexandria ALEX

Alex-ID: agm043770586 · Space group: C2/m (#12)

Basic Information

Formula
Ca2La(CeBi2)3
Alex-ID
agm043770586
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
419.16
ų
Cell a
10.3175
Å
Cell b
10.3175
Å
Cell c
9.2193
Å
α angle
77.48
°
β angle
102.52
°
γ angle
154.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2La(CeBi2)3
Ca
2.00 · 16.7%
La
1.00 · 8.3%
Ce
3.00 · 25.0%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.8291
eV/atom
Corrected total energy
-59.9678
eV
Raw total energy
-59.9678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
9.6720
Total magnetisation
1.0790
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

La5CeBi6 CaCe2Bi3 CeBi2 Ca11Bi10

Computed at

2025-02-23 10:40:37

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: agm043770586).

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 agm043770586
data_agm043770586
_cell_length_a     10.31749
_cell_length_b     10.31749
_cell_length_c     9.21927
_cell_angle_alpha  77.48238
_cell_angle_beta   102.51762
_cell_angle_gamma  154.01866
_cell_volume       419.15852
_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 0.83246 0.16754 0.66668 1.00000
  Ca2 Ca 0.16754 0.83246 0.33332 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.83211 0.16789 0.17061 1.00000
  Ce3 Ce 0.16789 0.83211 0.82939 1.00000
  Bi1 Bi 0.33131 0.66869 0.92496 1.00000
  Bi2 Bi 0.66411 0.33589 0.58676 1.00000
  Bi3 Bi 0.66869 0.33131 0.07504 1.00000
  Bi4 Bi 0.99789 0.00211 0.25493 1.00000
  Bi5 Bi 0.00211 0.99789 0.74507 1.00000
  Bi6 Bi 0.33589 0.66411 0.41324 1.00000
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