Navigation

HEAS Data Platform · Materials Science Database

Th(GaTc)3

Alexandria ALEX

Alex-ID: agm005404520 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Th(GaTc)3
Alex-ID
agm005404520
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
308.26
ų
Cell a
6.7552
Å
Cell b
6.7552
Å
Cell c
6.7552
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(GaTc)3
Ga
6.00 · 42.9%
Tc
6.00 · 42.9%
Th
2.00 · 14.3%

Energy & Stability

Energy above hull
1.0602
eV/atom
Formation energy
0.6839
eV/atom
Corrected total energy
-85.6418
eV
Raw total energy
-85.6418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0082
Total magnetisation
4.2976
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Th(GaTc)2 GaTc2 ThGa2

Computed at

2022-10-03 21:04:55

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: agm005404520).

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 agm005404520
data_agm005404520
_cell_length_a     6.75522
_cell_length_b     6.75522
_cell_length_c     6.75522
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       308.26044
_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
  Ga1 Ga 0.25000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.25000 1.00000
  Ga3 Ga 0.50000 0.75000 0.00000 1.00000
  Ga4 Ga 0.75000 0.00000 0.50000 1.00000
  Ga5 Ga 0.00000 0.50000 0.75000 1.00000
  Ga6 Ga 0.50000 0.25000 0.00000 1.00000
  Tc1 Tc 0.00000 0.25000 0.50000 1.00000
  Tc2 Tc 0.00000 0.75000 0.50000 1.00000
  Tc3 Tc 0.50000 0.00000 0.75000 1.00000
  Tc4 Tc 0.75000 0.50000 0.00000 1.00000
  Tc5 Tc 0.50000 0.00000 0.25000 1.00000
  Tc6 Tc 0.25000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
Get direct link