Navigation

HEAS Data Platform · Materials Science Database

La6IrRh2I3

Alexandria ALEX

Alex-ID: agm025366402 · Space group: C2/m (#12)

Basic Information

Formula
La6IrRh2I3
Alex-ID
agm025366402
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.72
ų
Cell a
10.5083
Å
Cell b
10.5083
Å
Cell c
9.6201
Å
α angle
67.61
°
β angle
67.61
°
γ angle
23.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6IrRh2I3
La
6.00 · 50.0%
Ir
1.00 · 8.3%
Rh
2.00 · 16.7%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-1.0755
eV/atom
Corrected total energy
-70.6848
eV
Raw total energy
-70.6848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
3.1598
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

La2RhI La2IrI

Computed at

2024-10-26 01:36:31.545383

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: agm025366402).

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 agm025366402
data_agm025366402
_cell_length_a     10.50825
_cell_length_b     10.50825
_cell_length_c     9.62013
_cell_angle_alpha  67.61360
_cell_angle_beta   67.61360
_cell_angle_gamma  23.27507
_cell_volume       386.72497
_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 0.65172 0.65172 0.88215 1.00000
  La2 La 0.31874 0.31874 0.54886 1.00000
  La3 La 0.34828 0.34828 0.11785 1.00000
  La4 La 0.98616 0.98616 0.21372 1.00000
  La5 La 0.01384 0.01384 0.78628 1.00000
  La6 La 0.68126 0.68126 0.45114 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.16720 0.16720 0.66541 1.00000
  Rh2 Rh 0.83280 0.83280 0.33459 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
  I2 I 0.16687 0.16687 0.16638 1.00000
  I3 I 0.83313 0.83313 0.83362 1.00000
Get direct link