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Tb6Th

Alexandria ALEX

Alex-ID: agm005406773 · Space group: Im-3m (#229)

Basic Information

Formula
Tb6Th
Alex-ID
agm005406773
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
251.92
ų
Cell a
6.8912
Å
Cell b
6.8912
Å
Cell c
6.8912
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Th
Tb
6.00 · 85.7%
Th
1.00 · 14.3%

Energy & Stability

Energy above hull
1.4736
eV/atom
Formation energy
1.4700
eV/atom
Corrected total energy
-24.9260
eV
Raw total energy
-24.9260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4163
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

Tb2Th Tb

Computed at

2022-12-15 20:02:39.279897

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: agm005406773).

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 agm005406773
data_agm005406773
_cell_length_a     6.89119
_cell_length_b     6.89119
_cell_length_c     6.89119
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       251.91894
_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 0.25000 0.75000 0.50000 1.00000
  Tb2 Tb 0.50000 0.75000 0.25000 1.00000
  Tb3 Tb 0.25000 0.50000 0.75000 1.00000
  Tb4 Tb 0.75000 0.25000 0.50000 1.00000
  Tb5 Tb 0.50000 0.25000 0.75000 1.00000
  Tb6 Tb 0.75000 0.50000 0.25000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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