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Th4Ga12Cu

Alexandria ALEX

Alex-ID: agm099475151 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Th4Ga12Cu
Alex-ID
agm099475151
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
354.94
ų
Cell a
8.8098
Å
Cell b
8.8098
Å
Cell c
4.5732
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Ga12Cu
Th
4.00 · 23.5%
Ga
12.00 · 70.6%
Cu
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0880
eV/atom
Formation energy
-0.4191
eV/atom
Corrected total energy
-77.3252
eV
Raw total energy
-77.3252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

ThGa3Cu ThGa3

Computed at

2025-04-14 17:59:54

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: agm099475151).

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 agm099475151
data_agm099475151
_cell_length_a     8.80981
_cell_length_b     8.80981
_cell_length_c     4.57318
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       354.93687
_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 0.75079 0.75079 0.00000 1.00000
  Th2 Th 0.24921 0.75079 0.00000 1.00000
  Th3 Th 0.75079 0.24921 0.00000 1.00000
  Th4 Th 0.24921 0.24921 0.00000 1.00000
  Ga1 Ga 0.00000 0.70361 0.50000 1.00000
  Ga2 Ga 0.50000 0.74813 0.50000 1.00000
  Ga3 Ga 0.00000 0.29639 0.50000 1.00000
  Ga4 Ga 0.50000 0.25187 0.50000 1.00000
  Ga5 Ga 0.70361 0.00000 0.50000 1.00000
  Ga6 Ga 0.29639 0.00000 0.50000 1.00000
  Ga7 Ga 0.74813 0.50000 0.50000 1.00000
  Ga8 Ga 0.25187 0.50000 0.50000 1.00000
  Ga9 Ga 0.00000 0.00000 0.00000 1.00000
  Ga10 Ga 0.50000 0.00000 0.00000 1.00000
  Ga11 Ga 0.00000 0.50000 0.00000 1.00000
  Ga12 Ga 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
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