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LiTbTe

Alexandria ALEX

Alex-ID: agm003599529 · Space group: Pnma (#62)

Basic Information

Formula
LiTbTe
Alex-ID
agm003599529
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
282.90
ų
Cell a
4.1573
Å
Cell b
9.1057
Å
Cell c
7.4732
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTbTe
Li
4.00 · 33.3%
Tb
4.00 · 33.3%
Te
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0954
eV/atom
Formation energy
-0.8709
eV/atom
Corrected total energy
-49.2020
eV
Raw total energy
-49.2020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0536
eV
DOS at Fermi level
6.6169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

Tb3Te2 Li2Te Tb

Computed at

2022-03-07 12:08:42.609805

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: agm003599529).

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 agm003599529
data_agm003599529
_cell_length_a     4.15728
_cell_length_b     9.10567
_cell_length_c     7.47318
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.89589
_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 0.25000 0.93882 0.86243 1.00000
  Li2 Li 0.25000 0.56118 0.36243 1.00000
  Li3 Li 0.75000 0.43882 0.63757 1.00000
  Li4 Li 0.75000 0.06118 0.13757 1.00000
  Tb1 Tb 0.25000 0.34211 0.95841 1.00000
  Tb2 Tb 0.25000 0.15789 0.45841 1.00000
  Tb3 Tb 0.75000 0.84211 0.54159 1.00000
  Tb4 Tb 0.75000 0.65789 0.04159 1.00000
  Te1 Te 0.75000 0.36535 0.27064 1.00000
  Te2 Te 0.75000 0.13465 0.77064 1.00000
  Te3 Te 0.25000 0.86535 0.22936 1.00000
  Te4 Te 0.25000 0.63465 0.72936 1.00000
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