Navigation

HEAS Data Platform · Materials Science Database

LaI

Alexandria ALEX

Alex-ID: agm004466652 · Space group: P6_3/m (#176)

Basic Information

Formula
LaI
Alex-ID
agm004466652
Elements
2
Sites
12
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
507.26
ų
Cell a
12.1315
Å
Cell b
12.1315
Å
Cell c
3.9799
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaI
La
6.00 · 50.0%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1982
eV/atom
Formation energy
-0.8689
eV/atom
Corrected total energy
-49.2917
eV
Raw total energy
-49.2917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1464
Total magnetisation
2.5407
μB

Additional Information

Prototype ID

AB_2155_spg176

Decomposition

LaI

Computed at

2022-05-30 06:56:17.195126

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: agm004466652).

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 agm004466652
data_agm004466652
_cell_length_a     12.13150
_cell_length_b     12.13150
_cell_length_c     3.97986
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       507.25628
_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 0.86704 0.37609 0.25000 1.00000
  La2 La 0.49095 0.86704 0.75000 1.00000
  La3 La 0.62391 0.49095 0.25000 1.00000
  La4 La 0.13296 0.62391 0.75000 1.00000
  La5 La 0.50905 0.13296 0.25000 1.00000
  La6 La 0.37609 0.50905 0.75000 1.00000
  I1 I 0.72880 0.05505 0.25000 1.00000
  I2 I 0.67375 0.72880 0.75000 1.00000
  I3 I 0.94495 0.67375 0.25000 1.00000
  I4 I 0.27120 0.94495 0.75000 1.00000
  I5 I 0.32625 0.27120 0.25000 1.00000
  I6 I 0.05505 0.32625 0.75000 1.00000
Get direct link