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Th4In3H4

Alexandria ALEX

Alex-ID: agm006366239 · Space group: Immm (#71)

Basic Information

Formula
Th4In3H4
Alex-ID
agm006366239
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
226.26
ų
Cell a
8.0123
Å
Cell b
8.0123
Å
Cell c
8.0123
Å
α angle
144.85
°
β angle
129.39
°
γ angle
63.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4In3H4
Th
4.00 · 36.4%
In
3.00 · 27.3%
H
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2020
eV/atom
Formation energy
-0.2647
eV/atom
Corrected total energy
-53.8686
eV
Raw total energy
-53.8686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_30_spg2

Decomposition

ThInH Th8In4H11 Th3In

Computed at

2024-07-09 18:05:26.844509

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: agm006366239).

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 agm006366239
data_agm006366239
_cell_length_a     8.01230
_cell_length_b     8.01230
_cell_length_c     8.01230
_cell_angle_alpha  144.85278
_cell_angle_beta   129.39269
_cell_angle_gamma  63.10817
_cell_volume       226.25815
_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 0.77184 0.27184 0.50000 1.00000
  Th2 Th 0.22816 0.72816 0.50000 1.00000
  Th3 Th 0.26937 0.00000 0.26937 1.00000
  Th4 Th 0.73063 0.00000 0.73063 1.00000
  In1 In 0.38626 0.38626 0.00000 1.00000
  In2 In 0.61374 0.61374 0.00000 1.00000
  In3 In 0.00000 0.50000 0.50000 1.00000
  H1 H 0.99531 0.18523 0.81009 1.00000
  H2 H 0.62486 0.81477 0.81009 1.00000
  H3 H 0.00469 0.81477 0.18991 1.00000
  H4 H 0.37514 0.18523 0.18991 1.00000
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