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Mn3Mo5N8

Alexandria ALEX

Alex-ID: agm009601992 · Space group: R-3m (#166)

Basic Information

Formula
Mn3Mo5N8
Alex-ID
agm009601992
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
159.42
ų
Cell a
5.9730
Å
Cell b
5.9730
Å
Cell c
6.2059
Å
α angle
61.24
°
β angle
61.24
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Mo5N8
Mn
3.00 · 18.8%
Mo
5.00 · 31.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2336
eV/atom
Formation energy
-0.3058
eV/atom
Corrected total energy
-150.1770
eV
Raw total energy
-150.1770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
11.1155
Total magnetisation
11.6301
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

MoN MnMoN2

Computed at

2024-08-08 03:05:05.768618

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: agm009601992).

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 agm009601992
data_agm009601992
_cell_length_a     5.97302
_cell_length_b     5.97302
_cell_length_c     6.20593
_cell_angle_alpha  61.23632
_cell_angle_beta   61.23632
_cell_angle_gamma  60.00228
_cell_volume       159.42473
_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 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.50000 0.00000 0.50000 1.00000
  Mo1 Mo 0.00000 0.50000 0.00000 1.00000
  Mo2 Mo 0.50000 0.50000 0.00000 1.00000
  Mo3 Mo 0.00000 0.00000 0.00000 1.00000
  Mo4 Mo 0.50000 0.00000 0.00000 1.00000
  Mo5 Mo 0.50000 0.50000 0.50000 1.00000
  N1 N 0.74960 0.74960 0.25992 1.00000
  N2 N 0.24091 0.74966 0.25984 1.00000
  N3 N 0.74966 0.24091 0.25984 1.00000
  N4 N 0.24642 0.24642 0.26084 1.00000
  N5 N 0.25040 0.25040 0.74008 1.00000
  N6 N 0.75909 0.25034 0.74016 1.00000
  N7 N 0.25034 0.75909 0.74016 1.00000
  N8 N 0.75358 0.75358 0.73916 1.00000
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