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LiTb(TmSe2)4

Alexandria ALEX

Alex-ID: agm004918596 · Space group: R3m (#160)

Basic Information

Formula
LiTb(TmSe2)4
Alex-ID
agm004918596
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
402.53
ų
Cell a
8.2685
Å
Cell b
8.2685
Å
Cell c
8.3072
Å
α angle
60.15
°
β angle
60.15
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTb(TmSe2)4
Li
1.00 · 7.1%
Tb
1.00 · 7.1%
Tm
4.00 · 28.6%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-1.7682
eV/atom
Corrected total energy
-77.1118
eV
Raw total energy
-77.1118
eV

Electronic Structure

Indirect band gap
1.9934
eV
Direct band gap
1.9934
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

Tb2Se3 LiTmSe2 Tm2Se3

Computed at

2022-07-02 12:16:39.016035

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: agm004918596).

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 agm004918596
data_agm004918596
_cell_length_a     8.26853
_cell_length_b     8.26853
_cell_length_c     8.30718
_cell_angle_alpha  60.15378
_cell_angle_beta   60.15378
_cell_angle_gamma  60.00000
_cell_volume       402.53243
_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
  Li1 Li 0.37481 0.37481 0.87556 1.00000
  Tb1 Tb 0.00506 0.00506 0.98481 1.00000
  Tm1 Tm 0.62572 0.62572 0.12285 1.00000
  Tm2 Tm 0.00546 0.48384 0.50523 1.00000
  Tm3 Tm 0.48384 0.00546 0.50523 1.00000
  Tm4 Tm 0.00546 0.00546 0.50523 1.00000
  Se1 Se 0.24696 0.76528 0.74081 1.00000
  Se2 Se 0.76528 0.24696 0.74081 1.00000
  Se3 Se 0.24696 0.24696 0.74081 1.00000
  Se4 Se 0.24430 0.24430 0.26710 1.00000
  Se5 Se 0.75566 0.22597 0.26271 1.00000
  Se6 Se 0.22597 0.75566 0.26271 1.00000
  Se7 Se 0.75566 0.75566 0.26271 1.00000
  Se8 Se 0.75886 0.75886 0.72343 1.00000
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