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MnV4(MoN4)3

Alexandria ALEX

Alex-ID: agm045774431 · Space group: Cm (#8)

Basic Information

Formula
MnV4(MoN4)3
Alex-ID
agm045774431
Elements
4
Sites
20
Space group
Cm (#8)
Crystal system
monoclinic
Volume
208.23
ų
Cell a
5.9899
Å
Cell b
5.9981
Å
Cell c
6.6447
Å
α angle
107.65
°
β angle
107.73
°
γ angle
99.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnV4(MoN4)3
Mn
1.00 · 5.0%
V
4.00 · 20.0%
Mo
3.00 · 15.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.4234
eV/atom
Formation energy
-0.4083
eV/atom
Corrected total energy
-181.7329
eV
Raw total energy
-181.7329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
7.7233
Total magnetisation
-0.0633
μB

Additional Information

Prototype ID

AB3C4D12_141_spg166

Decomposition

MoN2 MnN VN N2

Computed at

2024-10-22 12:31:08.596420

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: agm045774431).

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 agm045774431
data_agm045774431
_cell_length_a     5.98986
_cell_length_b     5.99813
_cell_length_c     6.64474
_cell_angle_alpha  107.65229
_cell_angle_beta   107.73273
_cell_angle_gamma  99.12580
_cell_volume       208.23490
_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 0.99669 0.99481 0.96859 1.00000
  V1 V 0.13995 0.14027 0.67816 1.00000
  V2 V 0.06409 0.63124 0.12644 1.00000
  V3 V 0.49778 0.49731 0.30976 1.00000
  V4 V 0.62862 0.06437 0.12568 1.00000
  Mo1 Mo 0.47763 0.00970 0.50330 1.00000
  Mo2 Mo 0.01002 0.47783 0.50453 1.00000
  Mo3 Mo 0.51152 0.51211 0.93689 1.00000
  N1 N 0.79267 0.47627 0.18504 1.00000
  N2 N 0.82256 0.97002 0.66528 1.00000
  N3 N 0.12234 0.97653 0.32049 1.00000
  N4 N 0.11978 0.48188 0.81304 1.00000
  N5 N 0.97039 0.82240 0.66510 1.00000
  N6 N 0.97453 0.12238 0.32245 1.00000
  N7 N 0.48235 0.12035 0.81202 1.00000
  N8 N 0.47473 0.79226 0.18459 1.00000
  N9 N 0.27823 0.62525 0.43505 1.00000
  N10 N 0.25846 0.25475 0.07188 1.00000
  N11 N 0.62644 0.27865 0.43607 1.00000
  N12 N 0.75121 0.75160 0.93566 1.00000
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