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ThGaCu2

Alexandria ALEX

Alex-ID: agm005642825 · Space group: Pnma (#62)

Basic Information

Formula
ThGaCu2
Alex-ID
agm005642825
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
296.69
ų
Cell a
5.4412
Å
Cell b
6.5169
Å
Cell c
8.3671
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThGaCu2
Th
4.00 · 25.0%
Ga
4.00 · 25.0%
Cu
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
-0.2568
eV/atom
Corrected total energy
-79.1950
eV
Raw total energy
-79.1950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
7.4958
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7785_spg62

Decomposition

Th14Cu51 ThGa2Cu ThCu2

Computed at

2023-07-12 00:00:52.655122

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: agm005642825).

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 agm005642825
data_agm005642825
_cell_length_a     5.44117
_cell_length_b     6.51694
_cell_length_c     8.36708
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       296.69487
_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 0.34824 0.25000 0.06643 1.00000
  Th2 Th 0.84824 0.75000 0.43357 1.00000
  Th3 Th 0.65176 0.75000 0.93357 1.00000
  Th4 Th 0.15176 0.25000 0.56643 1.00000
  Ga1 Ga 0.65097 0.25000 0.39514 1.00000
  Ga2 Ga 0.15097 0.75000 0.10486 1.00000
  Ga3 Ga 0.34903 0.75000 0.60486 1.00000
  Ga4 Ga 0.84903 0.25000 0.89514 1.00000
  Cu1 Cu 0.86782 0.05417 0.17698 1.00000
  Cu2 Cu 0.36782 0.94583 0.32302 1.00000
  Cu3 Cu 0.13218 0.55417 0.82302 1.00000
  Cu4 Cu 0.63218 0.44583 0.67698 1.00000
  Cu5 Cu 0.13218 0.94583 0.82302 1.00000
  Cu6 Cu 0.63218 0.05417 0.67698 1.00000
  Cu7 Cu 0.86782 0.44583 0.17698 1.00000
  Cu8 Cu 0.36782 0.55417 0.32302 1.00000
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