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ThCu3SbH6

Alexandria ALEX

Alex-ID: agm006789754 · Space group: P1 (#1)

Basic Information

Formula
ThCu3SbH6
Alex-ID
agm006789754
Elements
4
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
122.18
ų
Cell a
4.4020
Å
Cell b
5.5739
Å
Cell c
5.2160
Å
α angle
100.81
°
β angle
83.27
°
γ angle
102.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThCu3SbH6
Th
1.00 · 9.1%
Cu
3.00 · 27.3%
Sb
1.00 · 9.1%
H
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1882
eV/atom
Formation energy
-0.0857
eV/atom
Corrected total energy
-44.4058
eV
Raw total energy
-44.4058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1857
eV
DOS at Fermi level
2.4252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D6_158_spg1

Decomposition

Th4H15 ThSbH Cu SbH3

Computed at

2025-05-27 01:44:12

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: agm006789754).

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 agm006789754
data_agm006789754
_cell_length_a     4.40199
_cell_length_b     5.57391
_cell_length_c     5.21603
_cell_angle_alpha  100.81418
_cell_angle_beta   83.27042
_cell_angle_gamma  102.85477
_cell_volume       122.17771
_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 0.40360 0.50344 0.62001 1.00000
  Cu1 Cu 0.55425 0.89119 0.15687 1.00000
  Cu2 Cu 0.00854 0.86635 0.40811 1.00000
  Cu3 Cu 0.76091 0.36562 0.06196 1.00000
  Sb1 Sb 0.13035 0.00428 0.90345 1.00000
  H1 H 0.61363 0.87691 0.46985 1.00000
  H2 H 0.49822 0.57253 0.07830 1.00000
  H3 H 0.86042 0.42015 0.76171 1.00000
  H4 H 0.07005 0.16790 0.45296 1.00000
  H5 H 0.58240 0.20349 0.28391 1.00000
  H6 H 0.94710 0.55762 0.37339 1.00000
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