Navigation

HEAS Data Platform · Materials Science Database

ThSbAs

Alexandria ALEX

Alex-ID: agm005665127 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
ThSbAs
Alex-ID
agm005665127
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
160.88
ų
Cell a
4.2641
Å
Cell b
4.2641
Å
Cell c
9.3473
Å
α angle
103.18
°
β angle
103.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThSbAs
Th
2.00 · 33.3%
Sb
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.9598
eV/atom
Corrected total energy
-38.1471
eV
Raw total energy
-38.1471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0296
eV
DOS at Fermi level
3.5325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

ThSbAs

Computed at

2023-06-16 21:23:27.692987

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: agm005665127).

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 agm005665127
data_agm005665127
_cell_length_a     4.26413
_cell_length_b     4.26413
_cell_length_c     9.34735
_cell_angle_alpha  103.18483
_cell_angle_beta   103.18483
_cell_angle_gamma  90.00001
_cell_volume       160.87566
_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 0.34895 0.34895 0.69790 1.00000
  Th2 Th 0.65105 0.65105 0.30210 1.00000
  Sb1 Sb 0.00000 0.50000 0.00000 1.00000
  Sb2 Sb 0.50000 0.00000 0.00000 1.00000
  As1 As 0.18049 0.18049 0.36098 1.00000
  As2 As 0.81951 0.81951 0.63902 1.00000
Get direct link