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Ca2CeThBi4

Alexandria ALEX

Alex-ID: agm004849092 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ca2CeThBi4
Alex-ID
agm004849092
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
277.54
ų
Cell a
4.6404
Å
Cell b
8.0380
Å
Cell c
7.9078
Å
α angle
109.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CeThBi4
Ca
2.00 · 25.0%
Ce
1.00 · 12.5%
Th
1.00 · 12.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.7618
eV/atom
Corrected total energy
-38.9789
eV
Raw total energy
-38.9789
eV

Electronic Structure

Indirect band gap
0.0393
eV
Direct band gap
0.0646
eV
DOS at Fermi level
2.4693
Total magnetisation
0.1410
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

CaThBi2 Ca2Ce3ThBi6 Ca11Bi10 ThBi2

Computed at

2022-07-18 00:31:24.023435

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: agm004849092).

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 agm004849092
data_agm004849092
_cell_length_a     4.64040
_cell_length_b     8.03795
_cell_length_c     7.90782
_cell_angle_alpha  109.78906
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       277.53778
_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 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.50000 0.24404 0.24070 1.00000
  Bi2 Bi 0.50000 0.75596 0.75930 1.00000
  Bi3 Bi 0.00000 0.24931 0.75619 1.00000
  Bi4 Bi 0.00000 0.75069 0.24381 1.00000
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