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Th3(ZnGa2)2

Alexandria ALEX

Alex-ID: agm005609596 · Space group: C2/m (#12)

Basic Information

Formula
Th3(ZnGa2)2
Alex-ID
agm005609596
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.62
ų
Cell a
4.2920
Å
Cell b
6.0124
Å
Cell c
8.5504
Å
α angle
101.19
°
β angle
90.00
°
γ angle
110.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3(ZnGa2)2
Th
3.00 · 33.3%
Zn
2.00 · 22.2%
Ga
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.5320
eV/atom
Corrected total energy
-41.7287
eV
Raw total energy
-41.7287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0960
eV
DOS at Fermi level
5.8755
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_277_spg12

Decomposition

ThZnGa Th2ZnGa3

Computed at

2023-06-29 07:28:14.508654

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: agm005609596).

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 agm005609596
data_agm005609596
_cell_length_a     4.29197
_cell_length_b     6.01245
_cell_length_c     8.55043
_cell_angle_alpha  101.18526
_cell_angle_beta   90.00000
_cell_angle_gamma  110.91140
_cell_volume       201.62007
_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 0.66354 0.32707 0.66825 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Th3 Th 0.33646 0.67293 0.33175 1.00000
  Zn1 Zn 0.61085 0.22171 0.27817 1.00000
  Zn2 Zn 0.38915 0.77829 0.72183 1.00000
  Ga1 Ga 0.71944 0.43889 0.05658 1.00000
  Ga2 Ga 0.28056 0.56111 0.94342 1.00000
  Ga3 Ga 0.94011 0.88021 0.60942 1.00000
  Ga4 Ga 0.05989 0.11979 0.39058 1.00000
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