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ThCuH2

Alexandria ALEX

Alex-ID: agm005774429 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ThCuH2
Alex-ID
agm005774429
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
101.13
ų
Cell a
3.9577
Å
Cell b
4.2132
Å
Cell c
6.3825
Å
α angle
90.00
°
β angle
108.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThCuH2
Th
2.00 · 25.0%
Cu
2.00 · 25.0%
H
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-0.4280
eV/atom
Corrected total energy
-39.5478
eV
Raw total energy
-39.5478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
3.0228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_525_spg11

Decomposition

ThH3 Th14Cu51 ThH2

Computed at

2023-07-09 21:35:24.897545

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: agm005774429).

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 agm005774429
data_agm005774429
_cell_length_a     3.95771
_cell_length_b     4.21317
_cell_length_c     6.38245
_cell_angle_alpha  90.00000
_cell_angle_beta   108.14171
_cell_angle_gamma  90.00000
_cell_volume       101.13387
_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 0.35997 0.75000 0.71643 1.00000
  Th2 Th 0.64003 0.25000 0.28357 1.00000
  Cu1 Cu 0.93913 0.25000 0.87555 1.00000
  Cu2 Cu 0.06087 0.75000 0.12445 1.00000
  H1 H 0.25598 0.25000 0.51175 1.00000
  H2 H 0.74402 0.75000 0.48825 1.00000
  H3 H 0.44496 0.25000 0.89222 1.00000
  H4 H 0.55504 0.75000 0.10778 1.00000
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