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Th(CuH3)2

Alexandria ALEX

Alex-ID: agm079087345 · Space group: Amm2 (#38)

Basic Information

Formula
Th(CuH3)2
Alex-ID
agm079087345
Elements
3
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
76.94
ų
Cell a
4.4793
Å
Cell b
4.4670
Å
Cell c
4.4445
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(CuH3)2
Th
1.00 · 11.1%
Cu
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0773
eV/atom
Formation energy
-0.2354
eV/atom
Corrected total energy
-37.2989
eV
Raw total energy
-37.2989
eV

Electronic Structure

Indirect band gap
0.2270
eV
Direct band gap
0.9815
eV
DOS at Fermi level
0.0905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_336_spg12

Decomposition

CuH4 Th4H15 Cu

Computed at

2025-05-27 01:32:41

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: agm079087345).

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 agm079087345
data_agm079087345
_cell_length_a     4.47931
_cell_length_b     4.46701
_cell_length_c     4.44455
_cell_angle_alpha  89.99630
_cell_angle_beta   90.00462
_cell_angle_gamma  120.09581
_cell_volume       76.94236
_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 0.28410 0.66665 0.50007 1.00000
  Cu1 Cu 0.99791 0.99318 0.00037 1.00000
  Cu2 Cu 0.67129 0.34017 0.99993 1.00000
  H1 H 0.78389 0.66683 0.72731 1.00000
  H2 H 0.36014 0.93706 0.99989 1.00000
  H3 H 0.08953 0.39613 0.00004 1.00000
  H4 H 0.25780 0.15278 0.49910 1.00000
  H5 H 0.77155 0.18059 0.50032 1.00000
  H6 H 0.78380 0.66661 0.27295 1.00000
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