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Th21Mn8Bi7C12

Alexandria ALEX

Alex-ID: agm019298601 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Th21Mn8Bi7C12
Alex-ID
agm019298601
Elements
4
Sites
48
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
1,081.95
ų
Cell a
11.5232
Å
Cell b
11.5232
Å
Cell c
11.5232
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th21Mn8Bi7C12
Th
21.00 · 43.8%
Mn
8.00 · 16.7%
Bi
7.00 · 14.6%
C
12.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4913
eV/atom
Corrected total energy
-390.6610
eV
Raw total energy
-390.6610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.8760
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A7B8C12D21_0_spg225

Decomposition

Th21Mn8Bi7C12

Computed at

2024-09-25 18:51:00.792444

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: agm019298601).

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 agm019298601
data_agm019298601
_cell_length_a     11.52322
_cell_length_b     11.52322
_cell_length_c     11.52322
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       1081.94750
_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
  Th1 Th 0.15561 0.84439 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.84439 1.00000
  Th3 Th 0.50000 0.84439 0.15561 1.00000
  Th4 Th 0.86107 0.86107 0.86107 1.00000
  Th5 Th 0.84439 0.50000 0.50000 1.00000
  Th6 Th 0.15561 0.50000 0.84439 1.00000
  Th7 Th 0.13893 0.13893 0.58322 1.00000
  Th8 Th 0.13893 0.58322 0.13893 1.00000
  Th9 Th 0.84439 0.50000 0.15561 1.00000
  Th10 Th 0.84439 0.15561 0.50000 1.00000
  Th11 Th 0.15561 0.50000 0.50000 1.00000
  Th12 Th 0.50000 0.15561 0.50000 1.00000
  Th13 Th 0.50000 0.50000 0.15561 1.00000
  Th14 Th 0.50000 0.15561 0.84439 1.00000
  Th15 Th 0.58322 0.13893 0.13893 1.00000
  Th16 Th 0.41678 0.86107 0.86107 1.00000
  Th17 Th 0.13893 0.13893 0.13893 1.00000
  Th18 Th 0.50000 0.84439 0.50000 1.00000
  Th19 Th 0.86107 0.86107 0.41678 1.00000
  Th20 Th 0.86107 0.41678 0.86107 1.00000
  Th21 Th 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.08055 0.30648 0.30648 1.00000
  Mn2 Mn 0.69352 0.91945 0.69352 1.00000
  Mn3 Mn 0.69352 0.69352 0.69352 1.00000
  Mn4 Mn 0.30648 0.30648 0.30648 1.00000
  Mn5 Mn 0.69352 0.69352 0.91945 1.00000
  Mn6 Mn 0.30648 0.30648 0.08055 1.00000
  Mn7 Mn 0.30648 0.08055 0.30648 1.00000
  Mn8 Mn 0.91945 0.69352 0.69352 1.00000
  Bi1 Bi 0.79267 0.20733 0.20733 1.00000
  Bi2 Bi 0.20733 0.79267 0.20733 1.00000
  Bi3 Bi 0.20733 0.79267 0.79267 1.00000
  Bi4 Bi 0.79267 0.20733 0.79267 1.00000
  Bi5 Bi 0.79267 0.79267 0.20733 1.00000
  Bi6 Bi 0.20733 0.20733 0.79267 1.00000
  Bi7 Bi 0.50000 0.50000 0.50000 1.00000
  C1 C 0.89651 0.60349 0.60349 1.00000
  C2 C 0.89651 0.60349 0.89651 1.00000
  C3 C 0.39651 0.10349 0.39651 1.00000
  C4 C 0.10349 0.39651 0.10349 1.00000
  C5 C 0.39651 0.10349 0.10349 1.00000
  C6 C 0.60349 0.89651 0.60349 1.00000
  C7 C 0.89651 0.89651 0.60349 1.00000
  C8 C 0.60349 0.60349 0.89651 1.00000
  C9 C 0.60349 0.89651 0.89651 1.00000
  C10 C 0.10349 0.39651 0.39651 1.00000
  C11 C 0.10349 0.10349 0.39651 1.00000
  C12 C 0.39651 0.39651 0.10349 1.00000
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