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Mg3(VN2)2

Alexandria ALEX

Alex-ID: agm005229577 · Space group: C2/c (#15)

Basic Information

Formula
Mg3(VN2)2
Alex-ID
agm005229577
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
206.17
ų
Cell a
6.2716
Å
Cell b
6.2716
Å
Cell c
5.5552
Å
α angle
88.89
°
β angle
88.89
°
γ angle
70.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3(VN2)2
Mg
6.00 · 33.3%
V
4.00 · 22.2%
N
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2856
eV/atom
Formation energy
-0.8209
eV/atom
Corrected total energy
-124.4378
eV
Raw total energy
-124.4378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
8.7388
Total magnetisation
2.3218
μB

Additional Information

Prototype ID

A2B3C4_14_spg15

Decomposition

Mg3N2 VN

Computed at

2023-05-07 15:27:20.042602

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: agm005229577).

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 agm005229577
data_agm005229577
_cell_length_a     6.27164
_cell_length_b     6.27164
_cell_length_c     5.55524
_cell_angle_alpha  88.88938
_cell_angle_beta   88.88938
_cell_angle_gamma  70.69959
_cell_volume       206.16816
_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
  Mg1 Mg 0.00809 0.76856 0.96905 1.00000
  Mg2 Mg 0.23144 0.99191 0.53095 1.00000
  Mg3 Mg 0.99191 0.23144 0.03095 1.00000
  Mg4 Mg 0.76856 0.00809 0.46905 1.00000
  Mg5 Mg 0.40158 0.59842 0.75000 1.00000
  Mg6 Mg 0.59842 0.40158 0.25000 1.00000
  V1 V 0.82063 0.56485 0.60153 1.00000
  V2 V 0.43515 0.17937 0.89847 1.00000
  V3 V 0.17937 0.43515 0.39847 1.00000
  V4 V 0.56485 0.82063 0.10153 1.00000
  N1 N 0.05321 0.72414 0.57676 1.00000
  N2 N 0.27586 0.94679 0.92324 1.00000
  N3 N 0.94679 0.27586 0.42324 1.00000
  N4 N 0.72414 0.05321 0.07676 1.00000
  N5 N 0.73360 0.54957 0.93342 1.00000
  N6 N 0.45043 0.26640 0.56658 1.00000
  N7 N 0.26640 0.45043 0.06658 1.00000
  N8 N 0.54957 0.73360 0.43342 1.00000
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