Navigation

HEAS Data Platform · Materials Science Database

La2IN2

Alexandria ALEX

Alex-ID: agm003404597 · Space group: C2/c (#15)

Basic Information

Formula
La2IN2
Alex-ID
agm003404597
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
227.03
ų
Cell a
4.2426
Å
Cell b
6.9051
Å
Cell c
8.1522
Å
α angle
99.74
°
β angle
105.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2IN2
La
4.00 · 40.0%
I
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1932
eV/atom
Formation energy
-1.2996
eV/atom
Corrected total energy
-67.6158
eV
Raw total energy
-67.6158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
6.4670
Total magnetisation
0.0052
μB

Additional Information

Prototype ID

AB2C2_127_spg15

Decomposition

La2I3N LaN2 LaN

Computed at

2022-02-11 08:49:29.386958

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: agm003404597).

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 agm003404597
data_agm003404597
_cell_length_a     4.24262
_cell_length_b     6.90513
_cell_length_c     8.15218
_cell_angle_alpha  99.74443
_cell_angle_beta   105.08274
_cell_angle_gamma  90.00000
_cell_volume       227.02719
_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 0.85571 0.14620 0.32881 1.00000
  La2 La 0.47310 0.64620 0.32881 1.00000
  La3 La 0.14429 0.85380 0.67119 1.00000
  La4 La 0.52690 0.35380 0.67119 1.00000
  I1 I 0.78442 0.75000 0.00000 1.00000
  I2 I 0.21558 0.25000 1.00000 1.00000
  N1 N 0.91691 0.46955 0.55466 1.00000
  N2 N 0.36225 0.03045 0.44534 1.00000
  N3 N 0.08309 0.53045 0.44534 1.00000
  N4 N 0.63775 0.96955 0.55466 1.00000
Get direct link