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ThSb2H7

Alexandria ALEX

Alex-ID: agm006205306 · Space group: P-1 (#2)

Basic Information

Formula
ThSb2H7
Alex-ID
agm006205306
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
123.42
ų
Cell a
6.0577
Å
Cell b
6.0933
Å
Cell c
9.1972
Å
α angle
143.38
°
β angle
39.70
°
γ angle
120.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThSb2H7
H
7.00 · 70.0%
Sb
2.00 · 20.0%
Th
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3576
eV/atom
Formation energy
0.0384
eV/atom
Corrected total energy
-37.9610
eV
Raw total energy
-37.9610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_879_spg42

Decomposition

Th4H15 SbH3 ThSbH

Computed at

2024-02-01 12:34:34

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: agm006205306).

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 agm006205306
data_agm006205306
_cell_length_a     6.05771
_cell_length_b     6.09327
_cell_length_c     9.19716
_cell_angle_alpha  143.38133
_cell_angle_beta   39.70179
_cell_angle_gamma  120.22740
_cell_volume       123.41745
_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
  H1 H 0.01690 0.95135 0.34782 1.00000
  H2 H 0.92962 0.76012 0.64576 1.00000
  H3 H 0.49392 0.41211 0.87307 1.00000
  H4 H 0.05919 0.15483 0.08374 1.00000
  H5 H 0.47326 0.85568 0.49677 1.00000
  H6 H 0.45255 0.29942 0.12062 1.00000
  H7 H 0.88727 0.55667 0.90993 1.00000
  Sb1 Sb 0.48814 0.81400 0.78324 1.00000
  Sb2 Sb 0.45833 0.89743 0.21036 1.00000
  Th1 Th 0.97322 0.35579 0.99686 1.00000
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