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Li3Tb(ScSe3)2

Alexandria ALEX

Alex-ID: agm004636718 · Space group: C2/m (#12)

Basic Information

Formula
Li3Tb(ScSe3)2
Alex-ID
agm004636718
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.21
ų
Cell a
6.8291
Å
Cell b
6.8291
Å
Cell c
6.8355
Å
α angle
99.60
°
β angle
99.60
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Tb(ScSe3)2
Li
3.00 · 25.0%
Tb
1.00 · 8.3%
Sc
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-1.6211
eV/atom
Corrected total energy
-63.4340
eV
Raw total energy
-63.4340
eV

Electronic Structure

Indirect band gap
1.3593
eV
Direct band gap
1.8129
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

LiTbSe2 LiScSe2

Computed at

2022-06-27 19:06:47.522412

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: agm004636718).

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 agm004636718
data_agm004636718
_cell_length_a     6.82909
_cell_length_b     6.82909
_cell_length_c     6.83546
_cell_angle_alpha  99.60159
_cell_angle_beta   99.60159
_cell_angle_gamma  120.01428
_cell_volume       260.21452
_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 0.16600 0.83400 0.50000 1.00000
  Li2 Li 0.83400 0.16600 0.50000 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.33309 0.66691 0.00000 1.00000
  Sc2 Sc 0.66691 0.33309 0.00000 1.00000
  Se1 Se 0.91782 0.57100 0.75424 1.00000
  Se2 Se 0.73582 0.73582 0.24753 1.00000
  Se3 Se 0.08218 0.42900 0.24576 1.00000
  Se4 Se 0.57100 0.91782 0.75424 1.00000
  Se5 Se 0.26418 0.26418 0.75247 1.00000
  Se6 Se 0.42900 0.08218 0.24576 1.00000
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