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Mn3Nb4MoN8

Alexandria ALEX

Alex-ID: agm044863850 · Space group: R-3m (#166)

Basic Information

Formula
Mn3Nb4MoN8
Alex-ID
agm044863850
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
168.35
ų
Cell a
6.1762
Å
Cell b
6.1762
Å
Cell c
6.1762
Å
α angle
60.47
°
β angle
60.47
°
γ angle
60.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Nb4MoN8
Mn
3.00 · 18.8%
Nb
4.00 · 25.0%
Mo
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1942
eV/atom
Formation energy
-0.7013
eV/atom
Corrected total energy
-153.4593
eV
Raw total energy
-153.4593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6707
Total magnetisation
12.1867
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

MnMoN2 Nb5N6 Mn2N MnN

Computed at

2024-08-08 02:52:42.483750

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: agm044863850).

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 agm044863850
data_agm044863850
_cell_length_a     6.17619
_cell_length_b     6.17619
_cell_length_c     6.17619
_cell_angle_alpha  60.46821
_cell_angle_beta   60.46821
_cell_angle_gamma  60.46821
_cell_volume       168.35224
_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 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Nb3 Nb 0.50000 0.00000 0.50000 1.00000
  Nb4 Nb 0.00000 0.50000 0.50000 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  N1 N 0.75514 0.25085 0.25085 1.00000
  N2 N 0.25085 0.75514 0.25085 1.00000
  N3 N 0.25020 0.25020 0.25020 1.00000
  N4 N 0.25085 0.25085 0.75514 1.00000
  N5 N 0.74915 0.74915 0.24486 1.00000
  N6 N 0.74980 0.74980 0.74980 1.00000
  N7 N 0.74915 0.24486 0.74915 1.00000
  N8 N 0.24486 0.74915 0.74915 1.00000
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