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LiTb3Se4

Alexandria ALEX

Alex-ID: agm040294012 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
LiTb3Se4
Alex-ID
agm040294012
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
190.19
ų
Cell a
7.0468
Å
Cell b
7.0468
Å
Cell c
4.0584
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTb3Se4
Li
1.00 · 12.5%
Tb
3.00 · 37.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-1.7502
eV/atom
Corrected total energy
-43.7750
eV
Raw total energy
-43.7750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
2.6795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_335_spg65

Decomposition

LiTb3Se4

Computed at

2025-03-12 00:54:50

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: agm040294012).

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 agm040294012
data_agm040294012
_cell_length_a     7.04679
_cell_length_b     7.04679
_cell_length_c     4.05840
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.31229
_cell_volume       190.18902
_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 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.25722 0.25722 0.00000 1.00000
  Se2 Se 0.74278 0.74278 0.00000 1.00000
  Se3 Se 0.25542 0.74458 0.50000 1.00000
  Se4 Se 0.74458 0.25542 0.50000 1.00000
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