Navigation

HEAS Data Platform · Materials Science Database

La3InTe6

Alexandria ALEX

Alex-ID: agm003572452 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
La3InTe6
Alex-ID
agm003572452
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
746.54
ų
Cell a
7.6207
Å
Cell b
10.0131
Å
Cell c
10.0131
Å
α angle
102.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3InTe6
La
6.00 · 30.0%
In
2.00 · 10.0%
Te
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-1.2628
eV/atom
Corrected total energy
-98.0592
eV
Raw total energy
-98.0592
eV

Electronic Structure

Indirect band gap
0.9372
eV
Direct band gap
1.0659
eV
DOS at Fermi level
-0.0228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_42_spg36

Decomposition

InTe La2Te3 La10Te19

Computed at

2022-03-29 14:38:11.219379

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: agm003572452).

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 agm003572452
data_agm003572452
_cell_length_a     7.62068
_cell_length_b     10.01308
_cell_length_c     10.01308
_cell_angle_alpha  102.29364
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       746.54156
_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 0.48400 0.91386 0.72094 1.00000
  La2 La 0.98400 0.72094 0.91386 1.00000
  La3 La 0.38083 0.40418 0.59582 1.00000
  La4 La 0.88083 0.59582 0.40418 1.00000
  La5 La 0.98400 0.08614 0.27906 1.00000
  La6 La 0.48400 0.27906 0.08614 1.00000
  In1 In 0.02031 0.20333 0.79667 1.00000
  In2 In 0.52031 0.79667 0.20333 1.00000
  Te1 Te 0.18055 0.69760 0.62762 1.00000
  Te2 Te 0.68055 0.62762 0.69760 1.00000
  Te3 Te 0.21348 0.44340 0.90660 1.00000
  Te4 Te 0.71348 0.90660 0.44340 1.00000
  Te5 Te 0.17582 0.03454 0.96546 1.00000
  Te6 Te 0.65233 0.22255 0.77745 1.00000
  Te7 Te 0.15233 0.77745 0.22255 1.00000
  Te8 Te 0.67582 0.96546 0.03454 1.00000
  Te9 Te 0.21348 0.09340 0.55660 1.00000
  Te10 Te 0.71348 0.55660 0.09340 1.00000
  Te11 Te 0.18055 0.37238 0.30240 1.00000
  Te12 Te 0.68055 0.30240 0.37238 1.00000
Get direct link