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Mg2CrN2

Alexandria ALEX

Alex-ID: agm005507499 · Space group: C2/m (#12)

Basic Information

Formula
Mg2CrN2
Alex-ID
agm005507499
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.45
ų
Cell a
5.4414
Å
Cell b
5.4414
Å
Cell c
6.0429
Å
α angle
65.78
°
β angle
65.78
°
γ angle
48.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2CrN2
Mg
4.00 · 40.0%
Cr
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1509
eV/atom
Formation energy
-0.6671
eV/atom
Corrected total energy
-64.1061
eV
Raw total energy
-64.1061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0747
eV
DOS at Fermi level
4.7719
Total magnetisation
0.0046
μB

Additional Information

Prototype ID

AB2C2_245_spg12

Decomposition

MgCrN2 Cr2N Mg3N2

Computed at

2023-03-20 11:30:50.665721

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: agm005507499).

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 agm005507499
data_agm005507499
_cell_length_a     5.44141
_cell_length_b     5.44141
_cell_length_c     6.04295
_cell_angle_alpha  65.78400
_cell_angle_beta   65.78400
_cell_angle_gamma  48.36465
_cell_volume       119.44633
_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 0.67560 0.67560 0.38960 1.00000
  Mg2 Mg 0.32440 0.32440 0.61040 1.00000
  Mg3 Mg 0.02201 0.02201 0.24091 1.00000
  Mg4 Mg 0.97799 0.97799 0.75909 1.00000
  Cr1 Cr 0.36124 0.36124 0.12828 1.00000
  Cr2 Cr 0.63876 0.63876 0.87172 1.00000
  N1 N 0.17878 0.17878 0.39103 1.00000
  N2 N 0.82122 0.82122 0.60897 1.00000
  N3 N 0.48695 0.48695 0.77760 1.00000
  N4 N 0.51305 0.51305 0.22240 1.00000
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