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LaInTe3

Alexandria ALEX

Alex-ID: agm003708200 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
LaInTe3
Alex-ID
agm003708200
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
368.43
ų
Cell a
4.4116
Å
Cell b
8.2688
Å
Cell c
10.4794
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaInTe3
La
2.00 · 20.0%
In
2.00 · 20.0%
Te
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1179
eV/atom
Formation energy
-0.8572
eV/atom
Corrected total energy
-42.8158
eV
Raw total energy
-42.8158
eV

Electronic Structure

Indirect band gap
0.2449
eV
Direct band gap
0.5247
eV
DOS at Fermi level
0.1100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1841_spg11

Decomposition

In7Te10 InTe La10Te19

Computed at

2022-04-16 01:07:54.229844

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: agm003708200).

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 agm003708200
data_agm003708200
_cell_length_a     4.41165
_cell_length_b     8.26881
_cell_length_c     10.47937
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.47016
_cell_volume       368.42791
_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
  La1 La 0.23047 0.96146 0.25000 1.00000
  La2 La 0.76953 0.03854 0.75000 1.00000
  In1 In 0.95742 0.41575 0.25000 1.00000
  In2 In 0.04258 0.58425 0.75000 1.00000
  Te1 Te 0.82788 0.15634 0.06737 1.00000
  Te2 Te 0.17212 0.84366 0.93263 1.00000
  Te3 Te 0.82788 0.15634 0.43263 1.00000
  Te4 Te 0.17212 0.84366 0.56737 1.00000
  Te5 Te 0.57158 0.64390 0.25000 1.00000
  Te6 Te 0.42842 0.35610 0.75000 1.00000
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