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LiIn2Te4Pb

Alexandria ALEX

Alex-ID: agm004873097 · Space group: Fmm2 (#42)

Basic Information

Formula
LiIn2Te4Pb
Alex-ID
agm004873097
Elements
4
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
301.22
ų
Cell a
7.0020
Å
Cell b
7.0020
Å
Cell c
7.7011
Å
α angle
112.39
°
β angle
112.39
°
γ angle
99.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiIn2Te4Pb
Li
1.00 · 12.5%
In
2.00 · 25.0%
Te
4.00 · 50.0%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1126
eV/atom
Formation energy
-0.3819
eV/atom
Corrected total energy
-26.7835
eV
Raw total energy
-26.7835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
1.8041
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

ABC2D4_383_spg69

Decomposition

LiInTe2 InTe TePb

Computed at

2022-07-16 22:35:47.688798

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: agm004873097).

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 agm004873097
data_agm004873097
_cell_length_a     7.00199
_cell_length_b     7.00199
_cell_length_c     7.70107
_cell_angle_alpha  112.38930
_cell_angle_beta   112.38930
_cell_angle_gamma  99.33152
_cell_volume       301.22472
_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 0.50380 0.50380 0.00759 1.00000
  In1 In 0.76107 0.26107 0.52213 1.00000
  In2 In 0.26107 0.76107 0.52213 1.00000
  Te1 Te 0.59547 0.59547 0.72178 1.00000
  Te2 Te 0.39503 0.83963 0.23465 1.00000
  Te3 Te 0.83963 0.39503 0.23465 1.00000
  Te4 Te 0.12631 0.12631 0.72178 1.00000
  Pb1 Pb 0.01793 0.01793 0.03587 1.00000
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