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Th(Zn3Ga)3

Alexandria ALEX

Alex-ID: agm006019667 · Space group: C2/m (#12)

Basic Information

Formula
Th(Zn3Ga)3
Alex-ID
agm006019667
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.49
ų
Cell a
5.6224
Å
Cell b
6.9764
Å
Cell c
6.8204
Å
α angle
79.88
°
β angle
65.66
°
γ angle
64.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(Zn3Ga)3
Th
1.00 · 7.7%
Zn
9.00 · 69.2%
Ga
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-0.1161
eV/atom
Corrected total energy
-29.5237
eV
Raw total energy
-29.5237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_17_spg12

Decomposition

ThZn4Ga3 Zn

Computed at

2023-08-10 09:14:16.046189

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: agm006019667).

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 agm006019667
data_agm006019667
_cell_length_a     5.62242
_cell_length_b     6.97645
_cell_length_c     6.82045
_cell_angle_alpha  79.88067
_cell_angle_beta   65.65854
_cell_angle_gamma  64.76870
_cell_volume       220.49220
_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 0.00000 0.00000 1.00000
  Zn1 Zn 0.71898 0.78285 0.78500 1.00000
  Zn2 Zn 0.28102 0.21715 0.21500 1.00000
  Zn3 Zn 0.49602 0.21715 0.78500 1.00000
  Zn4 Zn 0.50398 0.78285 0.21500 1.00000
  Zn5 Zn 0.65841 0.36026 0.35593 1.00000
  Zn6 Zn 0.34159 0.63974 0.64407 1.00000
  Zn7 Zn 0.98565 0.63974 0.35593 1.00000
  Zn8 Zn 0.01435 0.36026 0.64407 1.00000
  Zn9 Zn 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Ga3 Ga 0.50000 0.00000 0.50000 1.00000
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