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Tb12Tm6Tl

Alexandria ALEX

Alex-ID: agm006111698 · Space group: R-3 (#148)

Basic Information

Formula
Tb12Tm6Tl
Alex-ID
agm006111698
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
584.53
ų
Cell a
9.3015
Å
Cell b
9.3015
Å
Cell c
9.3015
Å
α angle
110.90
°
β angle
110.90
°
γ angle
110.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12Tm6Tl
Tb
12.00 · 63.2%
Tm
6.00 · 31.6%
Tl
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0442
eV/atom
Formation energy
-0.0028
eV/atom
Corrected total energy
-84.8367
eV
Raw total energy
-84.8367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.2061
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

Tb5Tm4 Tb5Tm Tb5Tl3

Computed at

2023-08-30 01:46:34.855466

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: agm006111698).

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 agm006111698
data_agm006111698
_cell_length_a     9.30146
_cell_length_b     9.30146
_cell_length_c     9.30146
_cell_angle_alpha  110.89619
_cell_angle_beta   110.89619
_cell_angle_gamma  110.89619
_cell_volume       584.52704
_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 0.37235 0.05417 0.58538 1.00000
  Tb2 Tb 0.05417 0.58538 0.37235 1.00000
  Tb3 Tb 0.58538 0.37235 0.05417 1.00000
  Tb4 Tb 0.62765 0.94583 0.41462 1.00000
  Tb5 Tb 0.94583 0.41462 0.62765 1.00000
  Tb6 Tb 0.41462 0.62765 0.94583 1.00000
  Tb7 Tb 0.26455 0.89725 0.84452 1.00000
  Tb8 Tb 0.15548 0.73545 0.10275 1.00000
  Tb9 Tb 0.10275 0.15548 0.73545 1.00000
  Tb10 Tb 0.73545 0.10275 0.15548 1.00000
  Tb11 Tb 0.84452 0.26455 0.89725 1.00000
  Tb12 Tb 0.89725 0.84452 0.26455 1.00000
  Tm1 Tm 0.21345 0.31674 0.47310 1.00000
  Tm2 Tm 0.68326 0.52690 0.78655 1.00000
  Tm3 Tm 0.52690 0.78655 0.68326 1.00000
  Tm4 Tm 0.78655 0.68326 0.52690 1.00000
  Tm5 Tm 0.31674 0.47310 0.21345 1.00000
  Tm6 Tm 0.47310 0.21345 0.31674 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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