Navigation

HEAS Data Platform · Materials Science Database

La5Te4I

Alexandria ALEX

Alex-ID: agm006100738 · Space group: R-3m (#166)

Basic Information

Formula
La5Te4I
Alex-ID
agm006100738
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
339.83
ų
Cell a
4.5884
Å
Cell b
4.5884
Å
Cell c
18.8261
Å
α angle
83.00
°
β angle
83.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Te4I
La
5.00 · 50.0%
Te
4.00 · 40.0%
I
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-1.4691
eV/atom
Corrected total energy
-53.4446
eV
Raw total energy
-53.4446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
7.4580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_528_spg12

Decomposition

La2TeI2 LaTe La

Computed at

2023-10-18 06:49:45

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: agm006100738).

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 agm006100738
data_agm006100738
_cell_length_a     4.58836
_cell_length_b     4.58836
_cell_length_c     18.82612
_cell_angle_alpha  83.00045
_cell_angle_beta   83.00043
_cell_angle_gamma  60.00002
_cell_volume       339.83180
_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 0.40024 0.40024 0.79927 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.59976 0.59976 0.20073 1.00000
  La4 La 0.79873 0.79873 0.60380 1.00000
  La5 La 0.20127 0.20127 0.39620 1.00000
  Te1 Te 0.90011 0.90011 0.29966 1.00000
  Te2 Te 0.29997 0.29997 0.10009 1.00000
  Te3 Te 0.70003 0.70003 0.89991 1.00000
  Te4 Te 0.09989 0.09989 0.70034 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
Get direct link