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Tb2ThGa6

Alexandria ALEX

Alex-ID: agm015072083 · Space group: R-3m (#166)

Basic Information

Formula
Tb2ThGa6
Alex-ID
agm015072083
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
194.92
ų
Cell a
5.9458
Å
Cell b
5.9458
Å
Cell c
5.9458
Å
α angle
76.39
°
β angle
76.39
°
γ angle
76.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ThGa6
Tb
2.00 · 22.2%
Th
1.00 · 11.1%
Ga
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.6416
eV/atom
Corrected total energy
-40.6372
eV
Raw total energy
-40.6372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0492
eV
DOS at Fermi level
3.6348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_172_spg148

Decomposition

TbGa2 ThGa2

Computed at

2025-01-04 05:44:05

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: agm015072083).

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 agm015072083
data_agm015072083
_cell_length_a     5.94575
_cell_length_b     5.94575
_cell_length_c     5.94575
_cell_angle_alpha  76.38889
_cell_angle_beta   76.38889
_cell_angle_gamma  76.38889
_cell_volume       194.91739
_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
  Tb1 Tb 0.66719 0.66719 0.66719 1.00000
  Tb2 Tb 0.33281 0.33281 0.33281 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.16720 0.83280 1.00000
  Ga2 Ga 0.16720 0.83280 0.50000 1.00000
  Ga3 Ga 0.50000 0.83280 0.16720 1.00000
  Ga4 Ga 0.16720 0.50000 0.83280 1.00000
  Ga5 Ga 0.83280 0.16720 0.50000 1.00000
  Ga6 Ga 0.83280 0.50000 0.16720 1.00000
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