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La6Te2Ir3I

Alexandria ALEX

Alex-ID: agm025677654 · Space group: C2/m (#12)

Basic Information

Formula
La6Te2Ir3I
Alex-ID
agm025677654
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.01
ų
Cell a
10.1538
Å
Cell b
10.1538
Å
Cell c
9.2392
Å
α angle
71.20
°
β angle
108.80
°
γ angle
155.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Te2Ir3I
La
6.00 · 50.0%
Te
2.00 · 16.7%
Ir
3.00 · 25.0%
I
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-1.1407
eV/atom
Corrected total energy
-77.6692
eV
Raw total energy
-77.6692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
8.5526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

La3Te2Ir LaIr La2IrI

Computed at

2025-01-19 11:15:02

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: agm025677654).

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 agm025677654
data_agm025677654
_cell_length_a     10.15383
_cell_length_b     10.15383
_cell_length_c     9.23925
_cell_angle_alpha  71.20169
_cell_angle_beta   108.79831
_cell_angle_gamma  155.70571
_cell_volume       370.00682
_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 0.31913 0.68087 0.43914 1.00000
  La2 La 0.65873 0.34127 0.10431 1.00000
  La3 La 0.68087 0.31913 0.56086 1.00000
  La4 La 0.98913 0.01087 0.78357 1.00000
  La5 La 0.01087 0.98913 0.21643 1.00000
  La6 La 0.34127 0.65873 0.89569 1.00000
  Te1 Te 0.83608 0.16392 0.17293 1.00000
  Te2 Te 0.16392 0.83608 0.82707 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.83374 0.16626 0.66854 1.00000
  Ir3 Ir 0.16626 0.83374 0.33146 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
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