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MgV2(CrN2)3

Alexandria ALEX

Alex-ID: agm034961791 · Space group: C2/m (#12)

Basic Information

Formula
MgV2(CrN2)3
Alex-ID
agm034961791
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.06
ų
Cell a
6.5172
Å
Cell b
6.5172
Å
Cell c
5.8436
Å
α angle
79.30
°
β angle
79.30
°
γ angle
26.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgV2(CrN2)3
Mg
1.00 · 8.3%
V
2.00 · 16.7%
Cr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
-0.8807
eV/atom
Corrected total energy
-106.9856
eV
Raw total energy
-106.9856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0332
eV
DOS at Fermi level
7.3339
Total magnetisation
5.8059
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

MgCrN2 VN CrN

Computed at

2024-10-15 01:19:45.509010

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: agm034961791).

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 agm034961791
data_agm034961791
_cell_length_a     6.51720
_cell_length_b     6.51720
_cell_length_c     5.84364
_cell_angle_alpha  79.29773
_cell_angle_beta   79.29773
_cell_angle_gamma  26.32904
_cell_volume       108.06332
_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 0.50000 0.50000 0.50000 1.00000
  V1 V 0.16304 0.16304 0.15940 1.00000
  V2 V 0.83696 0.83696 0.84060 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.16741 0.16741 0.66805 1.00000
  Cr3 Cr 0.83259 0.83259 0.33195 1.00000
  N1 N 0.67126 0.67126 0.41381 1.00000
  N2 N 0.33470 0.33470 0.08611 1.00000
  N3 N 0.32874 0.32874 0.58619 1.00000
  N4 N 0.99781 0.99781 0.76096 1.00000
  N5 N 0.00219 0.00219 0.23904 1.00000
  N6 N 0.66530 0.66530 0.91389 1.00000
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