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La5I5N2

Alexandria ALEX

Alex-ID: agm003374633 · Space group: C2/m (#12)

Basic Information

Formula
La5I5N2
Alex-ID
agm003374633
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
391.36
ų
Cell a
4.0631
Å
Cell b
8.5593
Å
Cell c
11.6467
Å
α angle
95.76
°
β angle
90.00
°
γ angle
103.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5I5N2
La
5.00 · 41.7%
I
5.00 · 41.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0943
eV/atom
Formation energy
-1.4155
eV/atom
Corrected total energy
-65.2783
eV
Raw total energy
-65.2783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
6.1014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_24_spg12

Decomposition

LaI La2I2N

Computed at

2022-02-08 21:48:01.471169

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: agm003374633).

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 agm003374633
data_agm003374633
_cell_length_a     4.06310
_cell_length_b     8.55929
_cell_length_c     11.64673
_cell_angle_alpha  95.75679
_cell_angle_beta   90.00000
_cell_angle_gamma  103.73019
_cell_volume       391.36318
_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 0.10770 0.21539 0.31189 1.00000
  La2 La 0.58639 0.17278 0.77201 1.00000
  La3 La 0.41361 0.82722 0.22799 1.00000
  La4 La 0.89230 0.78461 0.68811 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.50000 1.00000
  I2 I 0.65445 0.30889 0.06262 1.00000
  I3 I 0.78628 0.57256 0.36439 1.00000
  I4 I 0.21372 0.42744 0.63561 1.00000
  I5 I 0.34555 0.69111 0.93738 1.00000
  N1 N 0.01189 0.02378 0.78645 1.00000
  N2 N 0.98811 0.97622 0.21355 1.00000
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