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Th4Sb3H

Alexandria ALEX

Alex-ID: agm003559239 · Space group: Imm2 (#44)

Basic Information

Formula
Th4Sb3H
Alex-ID
agm003559239
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
227.16
ų
Cell a
7.1170
Å
Cell b
7.1170
Å
Cell c
7.1170
Å
α angle
79.77
°
β angle
127.62
°
γ angle
124.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Sb3H
Th
4.00 · 50.0%
Sb
3.00 · 37.5%
H
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3540
eV/atom
Formation energy
-0.4420
eV/atom
Corrected total energy
-48.8321
eV
Raw total energy
-48.8321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0373
eV
DOS at Fermi level
6.2320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_424_spg44

Decomposition

ThSb ThSbH Th2Sb

Computed at

2022-03-22 14:10:13.789808

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: agm003559239).

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 agm003559239
data_agm003559239
_cell_length_a     7.11699
_cell_length_b     7.11699
_cell_length_c     7.11699
_cell_angle_alpha  79.76608
_cell_angle_beta   127.62125
_cell_angle_gamma  124.55719
_cell_volume       227.16005
_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 0.12338 0.73773 0.86111 1.00000
  Th2 Th 0.12338 0.26227 0.38565 1.00000
  Th3 Th 0.59514 0.24740 0.34774 1.00000
  Th4 Th 0.10034 0.75260 0.34774 1.00000
  Sb1 Sb 0.61317 0.27511 0.88828 1.00000
  Sb2 Sb 0.87075 1.00000 0.87075 1.00000
  Sb3 Sb 0.61317 0.72489 0.33805 1.00000
  H1 H 0.11167 0.50000 0.61167 1.00000
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