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Mg3(CrN2)2

Alexandria ALEX

Alex-ID: agm005265146 · Space group: C2/c (#15)

Basic Information

Formula
Mg3(CrN2)2
Alex-ID
agm005265146
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
200.96
ų
Cell a
6.2214
Å
Cell b
6.2214
Å
Cell c
5.4457
Å
α angle
89.43
°
β angle
89.43
°
γ angle
72.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3(CrN2)2
Mg
6.00 · 33.3%
Cr
4.00 · 22.2%
N
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2090
eV/atom
Formation energy
-0.6485
eV/atom
Corrected total energy
-123.3530
eV
Raw total energy
-123.3530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0460
eV
DOS at Fermi level
4.6857
Total magnetisation
7.7459
μB

Additional Information

Prototype ID

A2B3C4_14_spg15

Decomposition

MgCrN2 Cr2N Mg3N2

Computed at

2023-05-07 15:25:36.564472

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: agm005265146).

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 agm005265146
data_agm005265146
_cell_length_a     6.22137
_cell_length_b     6.22137
_cell_length_c     5.44568
_cell_angle_alpha  89.43244
_cell_angle_beta   89.43244
_cell_angle_gamma  72.46149
_cell_volume       200.96422
_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 0.01008 0.76501 0.47584 1.00000
  Mg2 Mg 0.23499 0.98992 0.02416 1.00000
  Mg3 Mg 0.98992 0.23499 0.52416 1.00000
  Mg4 Mg 0.76501 0.01008 0.97584 1.00000
  Mg5 Mg 0.40420 0.59580 0.25000 1.00000
  Mg6 Mg 0.59580 0.40420 0.75000 1.00000
  Cr1 Cr 0.82311 0.56654 0.10286 1.00000
  Cr2 Cr 0.43346 0.17689 0.39714 1.00000
  Cr3 Cr 0.17689 0.43346 0.89714 1.00000
  Cr4 Cr 0.56654 0.82311 0.60286 1.00000
  N1 N 0.05444 0.72455 0.06657 1.00000
  N2 N 0.27545 0.94556 0.43343 1.00000
  N3 N 0.94556 0.27545 0.93343 1.00000
  N4 N 0.72455 0.05444 0.56657 1.00000
  N5 N 0.73548 0.55678 0.43835 1.00000
  N6 N 0.44322 0.26452 0.06165 1.00000
  N7 N 0.26452 0.44322 0.56165 1.00000
  N8 N 0.55678 0.73548 0.93835 1.00000
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