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Th3Ga3Tc2

Alexandria ALEX

Alex-ID: agm009667809 · Space group: C2/m (#12)

Basic Information

Formula
Th3Ga3Tc2
Alex-ID
agm009667809
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.71
ų
Cell a
8.2612
Å
Cell b
8.2612
Å
Cell c
5.1155
Å
α angle
81.23
°
β angle
81.23
°
γ angle
32.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Ga3Tc2
Th
3.00 · 37.5%
Ga
3.00 · 37.5%
Tc
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0668
eV/atom
Formation energy
-0.3860
eV/atom
Corrected total energy
-55.1754
eV
Raw total energy
-55.1754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_48_spg12

Decomposition

ThGa ThGaTc

Computed at

2024-04-21 21:23:42.526187

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: agm009667809).

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 agm009667809
data_agm009667809
_cell_length_a     8.26123
_cell_length_b     8.26123
_cell_length_c     5.11548
_cell_angle_alpha  81.23220
_cell_angle_beta   81.23220
_cell_angle_gamma  32.40216
_cell_volume       184.70765
_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 0.16466 0.16466 0.41748 1.00000
  Th2 Th 0.83534 0.83534 0.58252 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.63518 0.63518 0.92829 1.00000
  Ga2 Ga 0.50000 0.50000 0.50000 1.00000
  Ga3 Ga 0.36482 0.36482 0.07171 1.00000
  Tc1 Tc 0.20897 0.20897 0.90186 1.00000
  Tc2 Tc 0.79103 0.79103 0.09814 1.00000
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