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Th(Cu3H)4

Alexandria ALEX

Alex-ID: agm099599321 · Space group: P1 (#1)

Basic Information

Formula
Th(Cu3H)4
Alex-ID
agm099599321
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
193.02
ų
Cell a
4.2390
Å
Cell b
6.7584
Å
Cell c
6.8437
Å
α angle
100.09
°
β angle
90.44
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(Cu3H)4
Th
1.00 · 5.9%
Cu
12.00 · 70.6%
H
4.00 · 23.5%

Energy & Stability

Energy above hull
0.1930
eV/atom
Formation energy
0.0310
eV/atom
Corrected total energy
-69.7738
eV
Raw total energy
-69.7738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0672
eV
DOS at Fermi level
5.2471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_776_spg1

Decomposition

CuH4 Th4H15 Cu

Computed at

2025-04-15 15:18:01

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: agm099599321).

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 agm099599321
data_agm099599321
_cell_length_a     4.23898
_cell_length_b     6.75837
_cell_length_c     6.84367
_cell_angle_alpha  100.08826
_cell_angle_beta   90.44471
_cell_angle_gamma  89.95468
_cell_volume       193.02431
_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 0.70264 0.11456 0.73413 1.00000
  Cu1 Cu 0.20124 0.76601 0.62837 1.00000
  Cu2 Cu 0.20787 0.02643 0.37500 1.00000
  Cu3 Cu 0.69129 0.69334 0.82567 1.00000
  Cu4 Cu 0.68864 0.48081 0.08976 1.00000
  Cu5 Cu 0.20845 0.25814 0.11917 1.00000
  Cu6 Cu 0.21490 0.39071 0.50977 1.00000
  Cu7 Cu 0.69555 0.87239 0.19124 1.00000
  Cu8 Cu 0.69202 0.62495 0.45935 1.00000
  Cu9 Cu 0.20257 0.49743 0.87370 1.00000
  Cu10 Cu 0.70075 0.23350 0.32559 1.00000
  Cu11 Cu 0.19227 0.88839 0.99390 1.00000
  Cu12 Cu 0.20661 0.65453 0.24581 1.00000
  H1 H 0.20336 0.00136 0.78567 1.00000
  H2 H 0.94094 0.85128 0.44777 1.00000
  H3 H 0.80931 0.45097 0.85248 1.00000
  H4 H 0.94160 0.44520 0.29260 1.00000
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