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ThZnGa3

Alexandria ALEX

Alex-ID: agm005807736 · Space group: I4mm (#107)

Basic Information

Formula
ThZnGa3
Alex-ID
agm005807736
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
98.19
ų
Cell a
4.3662
Å
Cell b
4.3670
Å
Cell c
6.0091
Å
α angle
68.65
°
β angle
68.65
°
γ angle
90.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThZnGa3
Th
1.00 · 20.0%
Zn
1.00 · 20.0%
Ga
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0505
eV/atom
Formation energy
-0.3710
eV/atom
Corrected total energy
-19.6437
eV
Raw total energy
-19.6437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

ThZn4Ga3 ThGa3

Computed at

2023-07-06 06:22:49.982706

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: agm005807736).

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 agm005807736
data_agm005807736
_cell_length_a     4.36618
_cell_length_b     4.36704
_cell_length_c     6.00909
_cell_angle_alpha  68.64574
_cell_angle_beta   68.64994
_cell_angle_gamma  90.11130
_cell_volume       98.18546
_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 0.39755 0.20099 0.91067 1.00000
  Zn1 Zn 0.02348 0.82694 0.65880 1.00000
  Ga1 Ga 0.64994 0.95212 0.40663 1.00000
  Ga2 Ga 0.14849 0.45340 0.40672 1.00000
  Ga3 Ga 0.78830 0.59174 0.12831 1.00000
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