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La6SnIr2I3

Alexandria ALEX

Alex-ID: agm004635461 · Space group: C2/m (#12)

Basic Information

Formula
La6SnIr2I3
Alex-ID
agm004635461
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
410.15
ų
Cell a
7.6212
Å
Cell b
7.6212
Å
Cell c
8.5375
Å
α angle
98.66
°
β angle
98.66
°
γ angle
119.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6SnIr2I3
La
6.00 · 50.0%
Sn
1.00 · 8.3%
Ir
2.00 · 16.7%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-1.0175
eV/atom
Corrected total energy
-68.1497
eV
Raw total energy
-68.1497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0547
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

La2IrI La5Sn3I La3SnI3

Computed at

2022-06-29 20:35:37.966978

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: agm004635461).

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 agm004635461
data_agm004635461
_cell_length_a     7.62118
_cell_length_b     7.62118
_cell_length_c     8.53749
_cell_angle_alpha  98.66199
_cell_angle_beta   98.66199
_cell_angle_gamma  119.86320
_cell_volume       410.14604
_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 0.93473 0.57112 0.80467 1.00000
  La2 La 0.70141 0.70141 0.19332 1.00000
  La3 La 0.06527 0.42888 0.19533 1.00000
  La4 La 0.57112 0.93473 0.80467 1.00000
  La5 La 0.29859 0.29859 0.80668 1.00000
  La6 La 0.42888 0.06527 0.19533 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.33271 0.66729 0.00000 1.00000
  Ir2 Ir 0.66729 0.33271 0.00000 1.00000
  I1 I 0.15889 0.84111 0.50000 1.00000
  I2 I 0.84111 0.15889 0.50000 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
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