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Th4GaCu

Alexandria ALEX

Alex-ID: agm015019052 · Space group: I422 (#97)

Basic Information

Formula
Th4GaCu
Alex-ID
agm015019052
Elements
3
Sites
6
Space group
I422 (#97)
Crystal system
tetragonal
Volume
159.63
ų
Cell a
6.0312
Å
Cell b
6.0312
Å
Cell c
6.0312
Å
α angle
102.39
°
β angle
102.39
°
γ angle
124.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4GaCu
Th
4.00 · 66.7%
Ga
1.00 · 16.7%
Cu
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-0.2140
eV/atom
Corrected total energy
-38.1628
eV
Raw total energy
-38.1628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
6.5074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2333_spg119

Decomposition

Th2Ga Th ThCu2

Computed at

2025-04-13 21:52:25

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: agm015019052).

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 agm015019052
data_agm015019052
_cell_length_a     6.03120
_cell_length_b     6.03120
_cell_length_c     6.03120
_cell_angle_alpha  102.38940
_cell_angle_beta   102.38940
_cell_angle_gamma  124.81237
_cell_volume       159.63394
_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 0.09035 0.59035 0.18070 1.00000
  Th2 Th 0.40965 0.90965 0.81930 1.00000
  Th3 Th 0.59035 0.40965 0.50000 1.00000
  Th4 Th 0.90965 0.09035 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
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