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LaOs2N

Alexandria ALEX

Alex-ID: agm002862011 · Space group: I4_1/amd (#141)

Basic Information

Formula
LaOs2N
Alex-ID
agm002862011
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
158.87
ų
Cell a
4.8875
Å
Cell b
4.8875
Å
Cell c
7.4950
Å
α angle
70.97
°
β angle
70.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaOs2N
N
2.00 · 25.0%
Os
4.00 · 50.0%
La
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9871
eV/atom
Formation energy
0.2289
eV/atom
Corrected total energy
-68.8473
eV
Raw total energy
-68.8473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
7.9056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Os LaN

Computed at

2016-12-29 01:54:25

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: agm002862011).

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 agm002862011
data_agm002862011
_cell_length_a     4.88750
_cell_length_b     4.88750
_cell_length_c     7.49496
_cell_angle_alpha  70.97063
_cell_angle_beta   70.97063
_cell_angle_gamma  90.00000
_cell_volume       158.86763
_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
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.25000 0.75000 0.50000 1.00000
  Os1 Os 0.37510 0.12500 0.25000 1.00000
  Os2 Os 0.37490 0.62500 0.25000 1.00000
  Os3 Os 0.37500 0.62490 0.75000 1.00000
  Os4 Os 0.87500 0.62510 0.75000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
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