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Tb(Tm3Tl2)2

Alexandria ALEX

Alex-ID: agm003662450 · Space group: I-42m (#121)

Basic Information

Formula
Tb(Tm3Tl2)2
Alex-ID
agm003662450
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
329.22
ų
Cell a
9.4645
Å
Cell b
9.4645
Å
Cell c
9.4645
Å
α angle
55.92
°
β angle
141.28
°
γ angle
141.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Tm3Tl2)2
Tb
1.00 · 9.1%
Tm
6.00 · 54.5%
Tl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1928
eV/atom
Formation energy
-0.0923
eV/atom
Corrected total energy
-41.9419
eV
Raw total energy
-41.9419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
10.7882
Total magnetisation
-0.0061
μB

Additional Information

Prototype ID

AB4C6_73_spg8

Decomposition

TbTm15 Tb3Tm2Tl3 Tm5Tl3

Computed at

2022-04-08 14:09:52.815958

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: agm003662450).

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 agm003662450
data_agm003662450
_cell_length_a     9.46455
_cell_length_b     9.46455
_cell_length_c     9.46455
_cell_angle_alpha  55.91858
_cell_angle_beta   141.27753
_cell_angle_gamma  141.27753
_cell_volume       329.21925
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 1.00000 0.91577 0.44479 1.00000
  Tm2 Tm 1.00000 0.44479 0.91577 1.00000
  Tm3 Tm 0.52903 0.08423 0.08423 1.00000
  Tm4 Tm 0.50000 0.00000 0.50000 1.00000
  Tm5 Tm 0.47097 0.55521 0.55521 1.00000
  Tm6 Tm 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.00000 0.10796 0.62061 1.00000
  Tl2 Tl 0.48736 0.37939 0.37939 1.00000
  Tl3 Tl 0.00000 0.62061 0.10796 1.00000
  Tl4 Tl 0.51264 0.89204 0.89204 1.00000
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