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Th5SbAs4

Alexandria ALEX

Alex-ID: agm058167299 · Space group: R-3m (#166)

Basic Information

Formula
Th5SbAs4
Alex-ID
agm058167299
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
281.49
ų
Cell a
17.8876
Å
Cell b
17.8876
Å
Cell c
17.8876
Å
α angle
13.75
°
β angle
13.75
°
γ angle
13.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5SbAs4
Th
5.00 · 50.0%
Sb
1.00 · 10.0%
As
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3017
eV/atom
Corrected total energy
-72.8493
eV
Raw total energy
-72.8493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_493_spg166

Decomposition

Th5SbAs4

Computed at

2025-02-06 21:42:42

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: agm058167299).

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 agm058167299
data_agm058167299
_cell_length_a     17.88763
_cell_length_b     17.88763
_cell_length_c     17.88763
_cell_angle_alpha  13.75291
_cell_angle_beta   13.75291
_cell_angle_gamma  13.75291
_cell_volume       281.48562
_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 0.70455 0.70455 0.70455 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.10176 0.10176 0.10176 1.00000
  Th4 Th 0.29545 0.29545 0.29545 1.00000
  Th5 Th 0.89824 0.89824 0.89824 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  As1 As 0.59723 0.59723 0.59723 1.00000
  As2 As 0.19901 0.19901 0.19901 1.00000
  As3 As 0.80099 0.80099 0.80099 1.00000
  As4 As 0.40277 0.40277 0.40277 1.00000
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