Navigation

HEAS Data Platform · Materials Science Database

La4IN2

Alexandria ALEX

Alex-ID: agm003460102 · Space group: P1 (#1)

Basic Information

Formula
La4IN2
Alex-ID
agm003460102
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
384.78
ų
Cell a
7.1405
Å
Cell b
7.5934
Å
Cell c
9.1916
Å
α angle
124.98
°
β angle
109.42
°
γ angle
80.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4IN2
La
8.00 · 57.1%
I
2.00 · 14.3%
N
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1563
eV/atom
Formation energy
-1.0874
eV/atom
Corrected total energy
-89.5536
eV
Raw total energy
-89.5536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0688
eV
DOS at Fermi level
11.9665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1067_spg5

Decomposition

La3(IN)2 La4N3 La

Computed at

2022-02-18 13:35:40.584773

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: agm003460102).

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 agm003460102
data_agm003460102
_cell_length_a     7.14054
_cell_length_b     7.59340
_cell_length_c     9.19164
_cell_angle_alpha  124.98413
_cell_angle_beta   109.41625
_cell_angle_gamma  80.85292
_cell_volume       384.78324
_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 0.84114 0.12722 0.25462 1.00000
  La2 La 0.47335 0.61603 0.27933 1.00000
  La3 La 0.85723 0.56716 0.71056 1.00000
  La4 La 0.82775 0.04558 0.60054 1.00000
  La5 La 0.41570 0.21409 0.40478 1.00000
  La6 La 0.35983 0.19748 0.75581 1.00000
  La7 La 0.43665 0.72809 0.91832 1.00000
  La8 La 0.83852 0.55162 0.09196 1.00000
  I1 I 0.15146 0.66091 0.50633 1.00000
  I2 I 0.11982 0.12265 0.99972 1.00000
  N1 N 0.62296 0.37960 0.74492 1.00000
  N2 N 0.63223 0.89099 0.25626 1.00000
  N3 N 0.63348 0.41221 0.40315 1.00000
  N4 N 0.03988 0.23634 0.57368 1.00000
Get direct link