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LiOs2N3

Alexandria ALEX

Alex-ID: agm005255082 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiOs2N3
Alex-ID
agm005255082
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
141.91
ų
Cell a
5.5887
Å
Cell b
5.5887
Å
Cell c
5.0843
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiOs2N3
Li
2.00 · 16.7%
Os
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3820
eV/atom
Formation energy
0.1049
eV/atom
Corrected total energy
-95.2027
eV
Raw total energy
-95.2027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
5.3792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_42_spg36

Decomposition

LiN3 Os

Computed at

2023-04-21 15:39:08.465570

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: agm005255082).

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 agm005255082
data_agm005255082
_cell_length_a     5.58872
_cell_length_b     5.58872
_cell_length_c     5.08428
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.66544
_cell_volume       141.91151
_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
  Li1 Li 0.32089 0.32089 0.50185 1.00000
  Li2 Li 0.67911 0.67911 0.00185 1.00000
  Os1 Os 0.60582 0.97228 0.51837 1.00000
  Os2 Os 0.97228 0.60582 0.51837 1.00000
  Os3 Os 0.39418 0.02772 0.01837 1.00000
  Os4 Os 0.02772 0.39418 0.01837 1.00000
  N1 N 0.73373 0.05430 0.14599 1.00000
  N2 N 0.05430 0.73373 0.14599 1.00000
  N3 N 0.26627 0.94570 0.64599 1.00000
  N4 N 0.94570 0.26627 0.64599 1.00000
  N5 N 0.32712 0.32712 0.08143 1.00000
  N6 N 0.67288 0.67288 0.58143 1.00000
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