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Mn3Nb3ZnN8

Alexandria ALEX

Alex-ID: agm059463229 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Mn3Nb3ZnN8
Alex-ID
agm059463229
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
151.24
ų
Cell a
5.9168
Å
Cell b
5.9168
Å
Cell c
5.9168
Å
α angle
61.45
°
β angle
61.45
°
γ angle
61.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Nb3ZnN8
Mn
3.00 · 20.0%
Nb
3.00 · 20.0%
Zn
1.00 · 6.7%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2615
eV/atom
Formation energy
-0.4957
eV/atom
Corrected total energy
-130.0512
eV
Raw total energy
-130.0511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0267
eV
DOS at Fermi level
9.2303
Total magnetisation
7.0032
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Nb5N6 NbZn2N3 MnN N2

Computed at

2024-08-08 02:55:39.834377

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: agm059463229).

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 agm059463229
data_agm059463229
_cell_length_a     5.91678
_cell_length_b     5.91678
_cell_length_c     5.91678
_cell_angle_alpha  61.45164
_cell_angle_beta   61.45164
_cell_angle_gamma  61.45164
_cell_volume       151.24152
_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 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  Nb3 Nb 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  N1 N 0.75873 0.75873 0.75873 1.00000
  N2 N 0.24127 0.24127 0.24127 1.00000
  N3 N 0.75749 0.25117 0.25117 1.00000
  N4 N 0.24251 0.74883 0.74883 1.00000
  N5 N 0.25117 0.75749 0.25117 1.00000
  N6 N 0.74883 0.24251 0.74883 1.00000
  N7 N 0.25117 0.25117 0.75749 1.00000
  N8 N 0.74883 0.74883 0.24251 1.00000
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