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Th3SbC2

Alexandria ALEX

Alex-ID: agm005804782 · Space group: Immm (#71)

Basic Information

Formula
Th3SbC2
Alex-ID
agm005804782
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
289.34
ų
Cell a
4.2706
Å
Cell b
5.2890
Å
Cell c
12.8100
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3SbC2
Th
6.00 · 50.0%
Sb
2.00 · 16.7%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0785
eV/atom
Formation energy
-0.4515
eV/atom
Corrected total energy
-95.0920
eV
Raw total energy
-95.0920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1004_spg12

Decomposition

Th6C5 Th5Sb3C Th2C3

Computed at

2023-08-07 08:31:08.042014

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: agm005804782).

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 agm005804782
data_agm005804782
_cell_length_a     4.27056
_cell_length_b     5.28901
_cell_length_c     12.81004
_cell_angle_alpha  89.99993
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       289.34028
_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 0.75000 0.25021 0.25000 1.00000
  Th2 Th 0.25000 0.74979 0.75000 1.00000
  Th3 Th 0.75000 0.75005 0.04073 1.00000
  Th4 Th 0.25000 0.24995 0.95927 1.00000
  Th5 Th 0.25000 0.24995 0.54073 1.00000
  Th6 Th 0.75000 0.75005 0.45927 1.00000
  Sb1 Sb 0.25000 0.75024 0.24999 1.00000
  Sb2 Sb 0.75000 0.24976 0.75001 1.00000
  C1 C 0.25000 0.74931 0.94103 1.00000
  C2 C 0.75000 0.25069 0.05897 1.00000
  C3 C 0.75000 0.25067 0.44104 1.00000
  C4 C 0.25000 0.74933 0.55896 1.00000
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