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ThSc(CoSb)2

Alexandria ALEX

Alex-ID: agm012767566 · Space group: R3m (#160)

Basic Information

Formula
ThSc(CoSb)2
Alex-ID
agm012767566
Elements
4
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
126.17
ų
Cell a
7.8427
Å
Cell b
7.8427
Å
Cell c
7.8427
Å
α angle
32.83
°
β angle
32.83
°
γ angle
32.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThSc(CoSb)2
Th
1.00 · 16.7%
Sc
1.00 · 16.7%
Co
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-0.6667
eV/atom
Corrected total energy
-40.2465
eV
Raw total energy
-40.2465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9368
Total magnetisation
0.0145
μB

Additional Information

Prototype ID

ABC2D2_471_spg160

Decomposition

ScCoSb ThCoSb

Computed at

2025-03-23 07:41:47

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: agm012767566).

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 agm012767566
data_agm012767566
_cell_length_a     7.84267
_cell_length_b     7.84267
_cell_length_c     7.84267
_cell_angle_alpha  32.83341
_cell_angle_beta   32.83341
_cell_angle_gamma  32.83341
_cell_volume       126.16524
_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 0.66803 0.66803 0.66803 1.00000
  Sc1 Sc 0.16697 0.16697 0.16697 1.00000
  Co1 Co 0.79173 0.79173 0.79173 1.00000
  Co2 Co 0.28761 0.28761 0.28761 1.00000
  Sb1 Sb 0.90923 0.90923 0.90923 1.00000
  Sb2 Sb 0.42693 0.42693 0.42693 1.00000
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