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LiTb3(SmSe3)2

Alexandria ALEX

Alex-ID: agm033861405 · Space group: C2/m (#12)

Basic Information

Formula
LiTb3(SmSe3)2
Alex-ID
agm033861405
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.20
ų
Cell a
9.1837
Å
Cell b
9.1837
Å
Cell c
8.2027
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTb3(SmSe3)2
Li
1.00 · 8.3%
Tb
3.00 · 25.0%
Sm
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-1.7709
eV/atom
Corrected total energy
-67.4526
eV
Raw total energy
-67.4526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
4.0810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

LiTb3Se4 TbSm4Se5 LiSm3Se4

Computed at

2025-02-02 08:58:30

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: agm033861405).

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 agm033861405
data_agm033861405
_cell_length_a     9.18366
_cell_length_b     9.18366
_cell_length_c     8.20270
_cell_angle_alpha  77.07449
_cell_angle_beta   102.92551
_cell_angle_gamma  154.09190
_cell_volume       294.20278
_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 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.16653 0.83347 0.32929 1.00000
  Tb3 Tb 0.83347 0.16653 0.67071 1.00000
  Sm1 Sm 0.16824 0.83176 0.83971 1.00000
  Sm2 Sm 0.83176 0.16824 0.16029 1.00000
  Se1 Se 0.66333 0.33667 0.57645 1.00000
  Se2 Se 0.33633 0.66367 0.91207 1.00000
  Se3 Se 0.33667 0.66333 0.42355 1.00000
  Se4 Se 0.00090 0.99910 0.25699 1.00000
  Se5 Se 0.99910 0.00090 0.74301 1.00000
  Se6 Se 0.66367 0.33633 0.08793 1.00000
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