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LiTb4ZnIn2

Alexandria ALEX

Alex-ID: agm039976141 · Space group: R-3m (#166)

Basic Information

Formula
LiTb4ZnIn2
Alex-ID
agm039976141
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
206.10
ų
Cell a
9.0913
Å
Cell b
9.0913
Å
Cell c
9.0913
Å
α angle
33.70
°
β angle
33.70
°
γ angle
33.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTb4ZnIn2
Li
1.00 · 12.5%
Tb
4.00 · 50.0%
Zn
1.00 · 12.5%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-0.3422
eV/atom
Corrected total energy
-29.9984
eV
Raw total energy
-29.9984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0297
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_898_spg12

Decomposition

Tb2ZnIn Tb3ZnIn Tb2In Li2TbIn

Computed at

2025-02-27 11:18:18

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: agm039976141).

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 agm039976141
data_agm039976141
_cell_length_a     9.09125
_cell_length_b     9.09125
_cell_length_c     9.09125
_cell_angle_alpha  33.70054
_cell_angle_beta   33.70054
_cell_angle_gamma  33.70054
_cell_volume       206.09688
_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 0.62913 0.62913 0.62913 1.00000
  Tb2 Tb 0.12007 0.12007 0.12007 1.00000
  Tb3 Tb 0.87993 0.87993 0.87993 1.00000
  Tb4 Tb 0.37087 0.37087 0.37087 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  In1 In 0.24468 0.24468 0.24468 1.00000
  In2 In 0.75532 0.75532 0.75532 1.00000
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