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Th3Sb3C

Alexandria ALEX

Alex-ID: agm003545192 · Space group: C2/m (#12)

Basic Information

Formula
Th3Sb3C
Alex-ID
agm003545192
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
409.99
ų
Cell a
7.4820
Å
Cell b
7.4820
Å
Cell c
8.0598
Å
α angle
96.97
°
β angle
96.97
°
γ angle
111.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Sb3C
Th
6.00 · 42.9%
Sb
6.00 · 42.9%
C
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1224
eV/atom
Formation energy
-0.6716
eV/atom
Corrected total energy
-97.1183
eV
Raw total energy
-97.1183
eV

Electronic Structure

Indirect band gap
0.2778
eV
Direct band gap
0.4828
eV
DOS at Fermi level
0.1754
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_325_spg12

Decomposition

Th5Sb3C Th2SbC2 Th3Sb4

Computed at

2022-03-23 08:53:03.143790

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: agm003545192).

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 agm003545192
data_agm003545192
_cell_length_a     7.48202
_cell_length_b     7.48202
_cell_length_c     8.05977
_cell_angle_alpha  96.96518
_cell_angle_beta   96.96518
_cell_angle_gamma  111.48120
_cell_volume       409.99346
_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 0.87307 0.87307 0.15395 1.00000
  Th2 Th 0.87519 0.56037 0.72251 1.00000
  Th3 Th 0.56037 0.87519 0.72251 1.00000
  Th4 Th 0.12481 0.43963 0.27749 1.00000
  Th5 Th 0.43963 0.12481 0.27749 1.00000
  Th6 Th 0.12693 0.12693 0.84605 1.00000
  Sb1 Sb 0.59573 0.59573 0.38028 1.00000
  Sb2 Sb 0.15646 0.84354 0.50000 1.00000
  Sb3 Sb 0.84354 0.15646 0.50000 1.00000
  Sb4 Sb 0.28534 0.71466 0.00000 1.00000
  Sb5 Sb 0.71466 0.28534 0.00000 1.00000
  Sb6 Sb 0.40427 0.40427 0.61972 1.00000
  C1 C 0.84973 0.84973 0.85260 1.00000
  C2 C 0.15027 0.15027 0.14740 1.00000
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