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Th12Bi5C2

Alexandria ALEX

Alex-ID: agm003370709 · Space group: C2/m (#12)

Basic Information

Formula
Th12Bi5C2
Alex-ID
agm003370709
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
639.04
ų
Cell a
7.6527
Å
Cell b
9.8757
Å
Cell c
9.5960
Å
α angle
105.72
°
β angle
90.00
°
γ angle
112.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th12Bi5C2
Th
12.00 · 63.2%
Bi
5.00 · 26.3%
C
2.00 · 10.5%

Energy & Stability

Energy above hull
0.3251
eV/atom
Formation energy
-0.1414
eV/atom
Corrected total energy
-129.6081
eV
Raw total energy
-129.6081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.0931
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Th3C2 Th5Bi3C Th

Computed at

2022-02-06 14:30:48.450907

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: agm003370709).

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 agm003370709
data_agm003370709
_cell_length_a     7.65270
_cell_length_b     9.87568
_cell_length_c     9.59598
_cell_angle_alpha  105.72263
_cell_angle_beta   90.00000
_cell_angle_gamma  112.79604
_cell_volume       639.04014
_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 0.00108 0.00215 0.17494 1.00000
  Th2 Th 0.09966 0.71671 0.92473 1.00000
  Th3 Th 0.61705 0.71671 0.92473 1.00000
  Th4 Th 0.12574 0.72647 0.45225 1.00000
  Th5 Th 0.60073 0.72647 0.45225 1.00000
  Th6 Th 0.49652 0.99303 0.79920 1.00000
  Th7 Th 0.50348 0.00697 0.20080 1.00000
  Th8 Th 0.87426 0.27353 0.54775 1.00000
  Th9 Th 0.39927 0.27353 0.54775 1.00000
  Th10 Th 0.90034 0.28329 0.07527 1.00000
  Th11 Th 0.38295 0.28329 0.07527 1.00000
  Th12 Th 0.99892 0.99785 0.82506 1.00000
  Bi1 Bi 0.28505 0.57011 0.64747 1.00000
  Bi2 Bi 0.30749 0.61498 0.15784 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.69251 0.38502 0.84216 1.00000
  Bi5 Bi 0.71495 0.42989 0.35253 1.00000
  C1 C 0.73786 0.00000 0.00000 1.00000
  C2 C 0.26214 1.00000 1.00000 1.00000
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