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Th2In(CuH4)3

Alexandria ALEX

Alex-ID: agm006512008 · Space group: R-3m (#166)

Basic Information

Formula
Th2In(CuH4)3
Alex-ID
agm006512008
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
173.60
ų
Cell a
6.5208
Å
Cell b
6.5208
Å
Cell c
6.5208
Å
α angle
55.08
°
β angle
55.08
°
γ angle
55.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2In(CuH4)3
Th
2.00 · 11.1%
In
1.00 · 5.6%
Cu
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3531
eV/atom
Formation energy
0.0399
eV/atom
Corrected total energy
-68.2534
eV
Raw total energy
-68.2534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
5.2388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_98_spg166

Decomposition

InH2 Th4H15 Cu CuH4

Computed at

2024-01-27 06:43:35.679851

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: agm006512008).

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 agm006512008
data_agm006512008
_cell_length_a     6.52076
_cell_length_b     6.52076
_cell_length_c     6.52076
_cell_angle_alpha  55.07520
_cell_angle_beta   55.07520
_cell_angle_gamma  55.07520
_cell_volume       173.59772
_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 0.39698 0.39698 0.39698 1.00000
  Th2 Th 0.60302 0.60302 0.60302 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.50000 0.00000 0.00000 1.00000
  H1 H 0.14840 0.71021 0.71021 1.00000
  H2 H 0.52398 0.16183 0.16183 1.00000
  H3 H 0.16183 0.52398 0.16183 1.00000
  H4 H 0.71021 0.14840 0.71021 1.00000
  H5 H 0.16183 0.16183 0.52398 1.00000
  H6 H 0.71021 0.71021 0.14840 1.00000
  H7 H 0.85160 0.28979 0.28979 1.00000
  H8 H 0.47602 0.83817 0.83817 1.00000
  H9 H 0.83817 0.47602 0.83817 1.00000
  H10 H 0.28979 0.85160 0.28979 1.00000
  H11 H 0.83817 0.83817 0.47602 1.00000
  H12 H 0.28979 0.28979 0.85160 1.00000
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