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Mn3Nb3OsN8

Alexandria ALEX

Alex-ID: agm048404653 · Space group: R-3m (#166)

Basic Information

Formula
Mn3Nb3OsN8
Alex-ID
agm048404653
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
153.57
ų
Cell a
5.9207
Å
Cell b
5.9207
Å
Cell c
5.9207
Å
α angle
62.07
°
β angle
62.07
°
γ angle
62.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Nb3OsN8
Mn
3.00 · 20.0%
Nb
3.00 · 20.0%
Os
1.00 · 6.7%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2113
eV/atom
Formation energy
-0.5183
eV/atom
Corrected total energy
-140.3418
eV
Raw total energy
-140.3418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0255
eV
DOS at Fermi level
8.2849
Total magnetisation
7.4727
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Nb5N6 N2 Os MnN

Computed at

2024-08-15 00:44:39.208381

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: agm048404653).

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 agm048404653
data_agm048404653
_cell_length_a     5.92074
_cell_length_b     5.92074
_cell_length_c     5.92074
_cell_angle_alpha  62.07403
_cell_angle_beta   62.07403
_cell_angle_gamma  62.07403
_cell_volume       153.56657
_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
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.50000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.00000 0.50000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Nb3 Nb 0.00000 0.50000 0.50000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  N1 N 0.24283 0.24283 0.24283 1.00000
  N2 N 0.75717 0.75717 0.75717 1.00000
  N3 N 0.74833 0.23973 0.74833 1.00000
  N4 N 0.25167 0.76027 0.25167 1.00000
  N5 N 0.74833 0.74833 0.23973 1.00000
  N6 N 0.25167 0.25167 0.76027 1.00000
  N7 N 0.23973 0.74833 0.74833 1.00000
  N8 N 0.76027 0.25167 0.25167 1.00000
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