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Th2SbC

Alexandria ALEX

Alex-ID: agm005686933 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
Th2SbC
Alex-ID
agm005686933
Elements
3
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
208.57
ų
Cell a
4.7194
Å
Cell b
4.7194
Å
Cell c
9.3647
Å
α angle
90.01
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2SbC
Th
4.00 · 50.0%
Sb
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-0.6079
eV/atom
Corrected total energy
-61.2451
eV
Raw total energy
-61.2451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_54_spg129

Decomposition

Th5Sb3C ThC2

Computed at

2023-07-11 20:53:36.059834

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: agm005686933).

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 agm005686933
data_agm005686933
_cell_length_a     4.71936
_cell_length_b     4.71936
_cell_length_c     9.36469
_cell_angle_alpha  90.01139
_cell_angle_beta   90.01139
_cell_angle_gamma  89.99994
_cell_volume       208.57415
_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 0.75020 0.75020 0.83897 1.00000
  Th2 Th 0.74997 0.25003 0.50000 1.00000
  Th3 Th 0.24980 0.24980 0.16103 1.00000
  Th4 Th 0.25003 0.74997 0.50000 1.00000
  Sb1 Sb 0.25022 0.25022 0.80119 1.00000
  Sb2 Sb 0.74978 0.74978 0.19881 1.00000
  C1 C 0.24988 0.24988 0.40572 1.00000
  C2 C 0.75012 0.75012 0.59428 1.00000
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