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Th2Ga4Cu3

Alexandria ALEX

Alex-ID: agm003335002 · Space group: Cmce (#64)

Basic Information

Formula
Th2Ga4Cu3
Alex-ID
agm003335002
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
335.36
ų
Cell a
5.7966
Å
Cell b
7.6845
Å
Cell c
8.0672
Å
α angle
90.00
°
β angle
111.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Ga4Cu3
Th
4.00 · 22.2%
Ga
8.00 · 44.4%
Cu
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1108
eV/atom
Formation energy
-0.3393
eV/atom
Corrected total energy
-84.9913
eV
Raw total energy
-84.9913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0862
eV
DOS at Fermi level
10.8108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

Th(GaCu)2 ThGa2Cu

Computed at

2022-01-27 02:49:08.436163

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: agm003335002).

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 agm003335002
data_agm003335002
_cell_length_a     5.79664
_cell_length_b     7.68454
_cell_length_c     8.06724
_cell_angle_alpha  90.00000
_cell_angle_beta   111.05540
_cell_angle_gamma  90.00000
_cell_volume       335.35864
_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 0.11283 0.59470 0.22565 1.00000
  Th2 Th 0.88717 0.40530 0.77435 1.00000
  Th3 Th 0.38717 0.09470 0.77435 1.00000
  Th4 Th 0.61283 0.90530 0.22565 1.00000
  Ga1 Ga 0.69197 0.75000 0.88395 1.00000
  Ga2 Ga 0.80803 0.25000 0.11605 1.00000
  Ga3 Ga 0.30803 0.25000 0.11605 1.00000
  Ga4 Ga 0.19197 0.75000 0.88395 1.00000
  Ga5 Ga 0.17755 0.98959 0.35511 1.00000
  Ga6 Ga 0.82245 0.01041 0.64489 1.00000
  Ga7 Ga 0.32245 0.48959 0.64489 1.00000
  Ga8 Ga 0.67755 0.51041 0.35511 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Cu3 Cu 0.52397 0.75000 0.54794 1.00000
  Cu4 Cu 0.97603 0.25000 0.45206 1.00000
  Cu5 Cu 0.47603 0.25000 0.45206 1.00000
  Cu6 Cu 0.02397 0.75000 0.54794 1.00000
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