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La2H2N5

Alexandria ALEX

Alex-ID: agm007329322 · Space group: Imm2 (#44)

Basic Information

Formula
La2H2N5
Alex-ID
agm007329322
Elements
3
Sites
18
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
248.83
ų
Cell a
10.1021
Å
Cell b
10.1021
Å
Cell c
3.9076
Å
α angle
79.95
°
β angle
79.95
°
γ angle
39.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2H2N5
La
4.00 · 22.2%
H
4.00 · 22.2%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1667
eV/atom
Formation energy
-0.7717
eV/atom
Corrected total energy
-126.0841
eV
Raw total energy
-126.0841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3380
eV
DOS at Fermi level
3.5920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1576_spg44

Decomposition

LaN4 LaN2 H3N

Computed at

2024-02-10 16:33:19

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: agm007329322).

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 agm007329322
data_agm007329322
_cell_length_a     10.10206
_cell_length_b     10.10206
_cell_length_c     3.90762
_cell_angle_alpha  79.95165
_cell_angle_beta   79.95165
_cell_angle_gamma  39.41914
_cell_volume       248.83281
_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 0.07227 0.92773 0.50000 1.00000
  La2 La 0.61801 0.38199 0.00000 1.00000
  La3 La 0.62790 0.99257 0.68838 1.00000
  La4 La 0.00743 0.37210 0.31162 1.00000
  H1 H 0.21105 0.37563 0.71858 1.00000
  H2 H 0.62437 0.78895 0.28142 1.00000
  H3 H 0.98780 0.72851 0.13412 1.00000
  H4 H 0.27149 0.01220 0.86588 1.00000
  N1 N 0.96293 0.20732 0.91795 1.00000
  N2 N 0.79268 0.03707 0.08205 1.00000
  N3 N 0.44798 0.68994 0.43940 1.00000
  N4 N 0.31006 0.55202 0.56060 1.00000
  N5 N 0.99123 0.83002 0.07739 1.00000
  N6 N 0.16998 0.00877 0.92261 1.00000
  N7 N 0.44802 0.36470 0.58556 1.00000
  N8 N 0.63530 0.55198 0.41444 1.00000
  N9 N 0.75069 0.75794 0.23925 1.00000
  N10 N 0.24206 0.24931 0.76075 1.00000
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