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Ba3(OsN2)2

Alexandria ALEX

Alex-ID: agm005282790 · Space group: C2/c (#15)

Basic Information

Formula
Ba3(OsN2)2
Alex-ID
agm005282790
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
338.22
ų
Cell a
7.8693
Å
Cell b
7.8693
Å
Cell c
5.6675
Å
α angle
84.70
°
β angle
84.70
°
γ angle
76.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(OsN2)2
Ba
6.00 · 33.3%
Os
4.00 · 22.2%
N
8.00 · 44.4%

Energy & Stability

Energy above hull
0.3543
eV/atom
Formation energy
-0.2444
eV/atom
Corrected total energy
-124.4748
eV
Raw total energy
-124.4747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0298
eV
DOS at Fermi level
7.0426
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_151_spg15

Decomposition

Ba2OsN4 Ba3OsN3 Os

Computed at

2023-05-07 15:16:43.355345

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: agm005282790).

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 agm005282790
data_agm005282790
_cell_length_a     7.86930
_cell_length_b     7.86930
_cell_length_c     5.66750
_cell_angle_alpha  84.70214
_cell_angle_beta   84.70214
_cell_angle_gamma  76.01593
_cell_volume       338.21716
_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
  Ba1 Ba 0.00550 0.74179 0.03716 1.00000
  Ba2 Ba 0.25821 0.99450 0.46284 1.00000
  Ba3 Ba 0.99450 0.25821 0.96284 1.00000
  Ba4 Ba 0.74179 0.00550 0.53716 1.00000
  Ba5 Ba 0.40614 0.59386 0.75000 1.00000
  Ba6 Ba 0.59386 0.40614 0.25000 1.00000
  Os1 Os 0.84160 0.57969 0.56786 1.00000
  Os2 Os 0.42031 0.15840 0.93214 1.00000
  Os3 Os 0.15840 0.42031 0.43214 1.00000
  Os4 Os 0.57969 0.84160 0.06786 1.00000
  N1 N 0.07028 0.66795 0.54378 1.00000
  N2 N 0.33205 0.92972 0.95622 1.00000
  N3 N 0.92972 0.33205 0.45622 1.00000
  N4 N 0.66795 0.07028 0.04378 1.00000
  N5 N 0.72107 0.64341 0.88324 1.00000
  N6 N 0.35659 0.27893 0.61676 1.00000
  N7 N 0.27893 0.35659 0.11676 1.00000
  N8 N 0.64341 0.72107 0.38324 1.00000
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