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Th3InH3

Alexandria ALEX

Alex-ID: agm003548765 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Th3InH3
Alex-ID
agm003548765
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
292.12
ų
Cell a
6.2258
Å
Cell b
6.2258
Å
Cell c
9.4156
Å
α angle
70.69
°
β angle
70.69
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3InH3
Th
6.00 · 42.9%
In
2.00 · 14.3%
H
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1984
eV/atom
Formation energy
-0.2545
eV/atom
Corrected total energy
-73.0746
eV
Raw total energy
-73.0746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
12.5434
Total magnetisation
0.0082
μB

Additional Information

Prototype ID

AB3C3_297_spg148

Decomposition

Th8In4H11 Th3In ThH2

Computed at

2022-03-24 17:29:53.315237

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: agm003548765).

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 agm003548765
data_agm003548765
_cell_length_a     6.22576
_cell_length_b     6.22576
_cell_length_c     9.41558
_cell_angle_alpha  70.69425
_cell_angle_beta   70.69425
_cell_angle_gamma  60.00000
_cell_volume       292.11768
_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 0.23208 0.56860 0.30137 1.00000
  Th2 Th 0.89795 0.23208 0.30137 1.00000
  Th3 Th 0.56860 0.89795 0.30137 1.00000
  Th4 Th 0.43140 0.10205 0.69863 1.00000
  Th5 Th 0.10205 0.76792 0.69863 1.00000
  Th6 Th 0.76792 0.43140 0.69863 1.00000
  In1 In 0.33298 0.33298 0.00106 1.00000
  In2 In 0.66702 0.66702 0.99894 1.00000
  H1 H 0.47785 0.81044 0.56845 1.00000
  H2 H 0.81044 0.14326 0.56845 1.00000
  H3 H 0.14326 0.47785 0.56845 1.00000
  H4 H 0.85674 0.52215 0.43155 1.00000
  H5 H 0.18956 0.85674 0.43155 1.00000
  H6 H 0.52215 0.18956 0.43155 1.00000
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