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Tb6Tm12Th

Alexandria ALEX

Alex-ID: agm006115975 · Space group: R-3m (#166)

Basic Information

Formula
Tb6Tm12Th
Alex-ID
agm006115975
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
609.34
ų
Cell a
8.6203
Å
Cell b
8.6203
Å
Cell c
8.6203
Å
α angle
99.72
°
β angle
99.72
°
γ angle
99.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Tm12Th
Tb
6.00 · 31.6%
Tm
12.00 · 63.2%
Th
1.00 · 5.3%

Energy & Stability

Energy above hull
0.2342
eV/atom
Formation energy
0.2266
eV/atom
Corrected total energy
-84.5685
eV
Raw total energy
-84.5685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
35.4708
Total magnetisation
0.0059
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

Tb5Tm4 TbTm5 Tm2Th

Computed at

2023-08-30 01:17:15.821406

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: agm006115975).

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 agm006115975
data_agm006115975
_cell_length_a     8.62035
_cell_length_b     8.62035
_cell_length_c     8.62035
_cell_angle_alpha  99.72128
_cell_angle_beta   99.72128
_cell_angle_gamma  99.72127
_cell_volume       609.33929
_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 0.89356 0.33827 0.89356 1.00000
  Tb2 Tb 0.89356 0.89356 0.33827 1.00000
  Tb3 Tb 0.33827 0.89356 0.89356 1.00000
  Tb4 Tb 0.10644 0.10644 0.66173 1.00000
  Tb5 Tb 0.10644 0.66173 0.10644 1.00000
  Tb6 Tb 0.66173 0.10644 0.10644 1.00000
  Tm1 Tm 0.75619 0.24381 0.50000 1.00000
  Tm2 Tm 0.34671 0.07694 0.34671 1.00000
  Tm3 Tm 0.34671 0.34671 0.07694 1.00000
  Tm4 Tm 0.92306 0.65329 0.65329 1.00000
  Tm5 Tm 0.65329 0.65329 0.92306 1.00000
  Tm6 Tm 0.65329 0.92306 0.65329 1.00000
  Tm7 Tm 0.50000 0.75619 0.24381 1.00000
  Tm8 Tm 0.24381 0.50000 0.75619 1.00000
  Tm9 Tm 0.24381 0.75619 0.50000 1.00000
  Tm10 Tm 0.50000 0.24381 0.75619 1.00000
  Tm11 Tm 0.75619 0.50000 0.24381 1.00000
  Tm12 Tm 0.07694 0.34671 0.34671 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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