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CaPm4Th3Bi8

Alexandria ALEX

Alex-ID: agm045665474 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CaPm4Th3Bi8
Alex-ID
agm045665474
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
547.14
ų
Cell a
9.1789
Å
Cell b
9.1789
Å
Cell c
9.1789
Å
α angle
60.02
°
β angle
60.02
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPm4Th3Bi8
Ca
1.00 · 6.3%
Pm
4.00 · 25.0%
Th
3.00 · 18.8%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-0.8128
eV/atom
Corrected total energy
-87.3244
eV
Raw total energy
-87.3244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5703
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ca3Th5Bi8 Pm3ThBi4

Computed at

2025-01-17 18:26:17

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: agm045665474).

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 agm045665474
data_agm045665474
_cell_length_a     9.17891
_cell_length_b     9.17891
_cell_length_c     9.17891
_cell_angle_alpha  60.02430
_cell_angle_beta   60.02430
_cell_angle_gamma  60.02430
_cell_volume       547.13810
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.50000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.50000 0.50000 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.74984 0.24997 0.24997 1.00000
  Bi2 Bi 0.24997 0.74984 0.24997 1.00000
  Bi3 Bi 0.24929 0.24929 0.24929 1.00000
  Bi4 Bi 0.24997 0.24997 0.74984 1.00000
  Bi5 Bi 0.75003 0.75003 0.25016 1.00000
  Bi6 Bi 0.75071 0.75071 0.75071 1.00000
  Bi7 Bi 0.75003 0.25016 0.75003 1.00000
  Bi8 Bi 0.25016 0.75003 0.75003 1.00000
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