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Cr3(OsN4)2

Alexandria ALEX

Alex-ID: agm017756010 · Space group: R-3m (#166)

Basic Information

Formula
Cr3(OsN4)2
Alex-ID
agm017756010
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
149.32
ų
Cell a
6.1505
Å
Cell b
6.1505
Å
Cell c
6.1505
Å
α angle
56.01
°
β angle
56.01
°
γ angle
56.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3(OsN4)2
Cr
3.00 · 23.1%
Os
2.00 · 15.4%
N
8.00 · 61.5%

Energy & Stability

Energy above hull
0.5797
eV/atom
Formation energy
0.1825
eV/atom
Corrected total energy
-112.5773
eV
Raw total energy
-112.5773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
8.8234
Total magnetisation
2.1074
μB

Additional Information

Prototype ID

A2B3C8_4_spg166

Decomposition

CrN2 N2 Os

Computed at

2024-08-14 23:52:49.892994

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: agm017756010).

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 agm017756010
data_agm017756010
_cell_length_a     6.15048
_cell_length_b     6.15048
_cell_length_c     6.15048
_cell_angle_alpha  56.01160
_cell_angle_beta   56.01160
_cell_angle_gamma  56.01160
_cell_volume       149.31717
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.84927 0.84927 0.84927 1.00000
  Cr3 Cr 0.15073 0.15073 0.15073 1.00000
  Os1 Os 0.61740 0.61740 0.61740 1.00000
  Os2 Os 0.38260 0.38260 0.38260 1.00000
  N1 N 0.73241 0.73241 0.73241 1.00000
  N2 N 0.26759 0.26759 0.26759 1.00000
  N3 N 0.76005 0.76005 0.22228 1.00000
  N4 N 0.76005 0.22228 0.76005 1.00000
  N5 N 0.22228 0.76005 0.76005 1.00000
  N6 N 0.23995 0.77772 0.23995 1.00000
  N7 N 0.23995 0.23995 0.77772 1.00000
  N8 N 0.77772 0.23995 0.23995 1.00000
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