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Th2ZnGa4Cu3

Alexandria ALEX

Alex-ID: agm083165366 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Th2ZnGa4Cu3
Alex-ID
agm083165366
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
183.41
ų
Cell a
4.2546
Å
Cell b
4.2546
Å
Cell c
10.1320
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2ZnGa4Cu3
Th
2.00 · 20.0%
Zn
1.00 · 10.0%
Ga
4.00 · 40.0%
Cu
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.4174
eV/atom
Corrected total energy
-44.8936
eV
Raw total energy
-44.8936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1754
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_78_spg6

Decomposition

Th2ZnGa4Cu3

Computed at

2025-02-23 06:04:18

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: agm083165366).

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 agm083165366
data_agm083165366
_cell_length_a     4.25462
_cell_length_b     4.25462
_cell_length_c     10.13202
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.40807
_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 0.00000 0.50000 0.24329 1.00000
  Th2 Th 0.50000 0.00000 0.75671 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.50000 0.63208 1.00000
  Ga2 Ga 0.50000 0.00000 0.36792 1.00000
  Ga3 Ga 0.00000 0.50000 0.87863 1.00000
  Ga4 Ga 0.50000 0.00000 0.12137 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
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