Navigation

HEAS Data Platform · Materials Science Database

Th5(SbH)2

Alexandria ALEX

Alex-ID: agm007202576 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Th5(SbH)2
Alex-ID
agm007202576
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
225.86
ų
Cell a
6.4461
Å
Cell b
6.3009
Å
Cell c
6.4612
Å
α angle
78.81
°
β angle
61.96
°
γ angle
79.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5(SbH)2
Th
5.00 · 55.6%
Sb
2.00 · 22.2%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0956
eV/atom
Formation energy
-0.5188
eV/atom
Corrected total energy
-56.5053
eV
Raw total energy
-56.5053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
8.6655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_430_spg12

Decomposition

Th2Sb ThH2

Computed at

2024-06-24 12:12:17.385244

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: agm007202576).

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 agm007202576
data_agm007202576
_cell_length_a     6.44613
_cell_length_b     6.30089
_cell_length_c     6.46122
_cell_angle_alpha  78.81448
_cell_angle_beta   61.95933
_cell_angle_gamma  79.27864
_cell_volume       225.85825
_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 0.67455 0.90989 0.68329 1.00000
  Th2 Th 0.32545 0.09011 0.31671 1.00000
  Th3 Th 0.24833 0.50459 0.74939 1.00000
  Th4 Th 0.75167 0.49541 0.25061 1.00000
  Th5 Th 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.75903 0.37404 0.76071 1.00000
  Sb2 Sb 0.24097 0.62596 0.23929 1.00000
  H1 H 0.67321 0.12820 0.33698 1.00000
  H2 H 0.32679 0.87180 0.66302 1.00000
Get direct link