Navigation

HEAS Data Platform · Materials Science Database

LaIn2F6

Alexandria ALEX

Alex-ID: agm097792969 · Space group: P2 (#3)

Basic Information

Formula
LaIn2F6
Alex-ID
agm097792969
Elements
3
Sites
9
Space group
P2 (#3)
Crystal system
monoclinic
Volume
222.85
ų
Cell a
4.7297
Å
Cell b
4.6710
Å
Cell c
10.1038
Å
α angle
90.00
°
β angle
86.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaIn2F6
La
1.00 · 11.1%
In
2.00 · 22.2%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2165
eV/atom
Formation energy
-3.0724
eV/atom
Corrected total energy
-46.6419
eV
Raw total energy
-46.6419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0545
eV
DOS at Fermi level
1.1370
Total magnetisation
1.0372
μB

Additional Information

Prototype ID

AB2C6_1686_spg25

Decomposition

InF2 In LaF3

Computed at

2025-04-06 22:23:12

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: agm097792969).

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 agm097792969
data_agm097792969
_cell_length_a     4.72970
_cell_length_b     4.67099
_cell_length_c     10.10377
_cell_angle_alpha  90.00000
_cell_angle_beta   86.70452
_cell_angle_gamma  90.00000
_cell_volume       222.84696
_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 0.50000 0.52744 0.00000 1.00000
  In1 In 0.17626 0.87242 0.36143 1.00000
  In2 In 0.82374 0.87242 0.63857 1.00000
  F1 F 0.43583 0.58203 0.22920 1.00000
  F2 F 0.56417 0.58203 0.77080 1.00000
  F3 F 0.00000 0.52657 0.00000 1.00000
  F4 F 0.00000 0.53959 0.50000 1.00000
  F5 F 0.50000 0.03042 0.00000 1.00000
  F6 F 0.50000 0.95347 0.50000 1.00000
Get direct link