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MgV3(CoN3)2

Alexandria ALEX

Alex-ID: agm040309693 · Space group: C2/m (#12)

Basic Information

Formula
MgV3(CoN3)2
Alex-ID
agm040309693
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
106.96
ų
Cell a
5.0866
Å
Cell b
5.0866
Å
Cell c
5.0526
Å
α angle
80.81
°
β angle
80.81
°
γ angle
120.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgV3(CoN3)2
Mg
1.00 · 8.3%
V
3.00 · 25.0%
Co
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2166
eV/atom
Formation energy
-0.6575
eV/atom
Corrected total energy
-98.8024
eV
Raw total energy
-98.8024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
6.1873
Total magnetisation
4.8836
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Mg2VN3 VN CoN

Computed at

2024-10-15 12:21:42.114309

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: agm040309693).

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 agm040309693
data_agm040309693
_cell_length_a     5.08660
_cell_length_b     5.08660
_cell_length_c     5.05261
_cell_angle_alpha  80.81183
_cell_angle_beta   80.81183
_cell_angle_gamma  120.25686
_cell_volume       106.95978
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.82105 0.17895 0.50000 1.00000
  V2 V 0.17895 0.82105 0.50000 1.00000
  V3 V 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.66439 0.33561 0.00000 1.00000
  Co2 Co 0.33561 0.66439 0.00000 1.00000
  N1 N 0.57193 0.91332 0.25777 1.00000
  N2 N 0.74540 0.74540 0.73865 1.00000
  N3 N 0.42807 0.08668 0.74223 1.00000
  N4 N 0.91332 0.57193 0.25777 1.00000
  N5 N 0.25460 0.25460 0.26135 1.00000
  N6 N 0.08668 0.42807 0.74223 1.00000
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