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Li5OsN4

Alexandria ALEX

Alex-ID: agm006110124 · Space group: C2/m (#12)

Basic Information

Formula
Li5OsN4
Alex-ID
agm006110124
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
92.44
ų
Cell a
3.1354
Å
Cell b
5.2389
Å
Cell c
7.0825
Å
α angle
124.43
°
β angle
102.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5OsN4
Li
5.00 · 50.0%
Os
1.00 · 10.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2958
eV/atom
Formation energy
-0.2472
eV/atom
Corrected total energy
-55.0806
eV
Raw total energy
-55.0806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_198_spg12

Decomposition

Li5OsN4

Computed at

2023-10-11 08:17:26

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: agm006110124).

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 agm006110124
data_agm006110124
_cell_length_a     3.13542
_cell_length_b     5.23890
_cell_length_c     7.08252
_cell_angle_alpha  124.42638
_cell_angle_beta   102.78831
_cell_angle_gamma  90.00000
_cell_volume       92.44267
_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 0.19208 0.28120 0.38416 1.00000
  Li2 Li 0.17198 0.79955 0.34397 1.00000
  Li3 Li 0.82802 0.20045 0.65603 1.00000
  Li4 Li 0.50000 0.50000 0.00000 1.00000
  Li5 Li 0.80792 0.71880 0.61584 1.00000
  Os1 Os 0.49996 0.00000 0.00000 1.00000
  N1 N 0.64627 0.01672 0.29254 1.00000
  N2 N 0.06383 0.31983 0.12762 1.00000
  N3 N 0.35373 0.98328 0.70746 1.00000
  N4 N 0.93621 0.68017 0.87238 1.00000
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