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MgCN2

Alexandria ALEX

Alex-ID: agm005290380 · Space group: Pna2_1 (#33)

Basic Information

Formula
MgCN2
Alex-ID
agm005290380
Elements
3
Sites
16
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
126.11
ų
Cell a
4.4093
Å
Cell b
4.4283
Å
Cell c
6.4589
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCN2
Mg
4.00 · 25.0%
C
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.5678
eV/atom
Formation energy
-0.2412
eV/atom
Corrected total energy
-110.7535
eV
Raw total energy
-110.7535
eV

Electronic Structure

Indirect band gap
5.0674
eV
Direct band gap
5.3050
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_123_spg33

Decomposition

MgCN2

Computed at

2023-05-07 01:51:30.437201

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: agm005290380).

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 agm005290380
data_agm005290380
_cell_length_a     4.40928
_cell_length_b     4.42832
_cell_length_c     6.45890
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       126.11452
_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 0.46802 0.02268 0.87663 1.00000
  Mg2 Mg 0.53198 0.52268 0.12337 1.00000
  Mg3 Mg 0.03198 0.52268 0.37663 1.00000
  Mg4 Mg 0.96802 0.02268 0.62337 1.00000
  C1 C 0.45286 0.99011 0.37557 1.00000
  C2 C 0.54714 0.49011 0.62443 1.00000
  C3 C 0.04714 0.49011 0.87557 1.00000
  C4 C 0.95286 0.99011 0.12443 1.00000
  N1 N 0.49132 0.65260 0.42492 1.00000
  N2 N 0.50868 0.15260 0.57508 1.00000
  N3 N 0.00868 0.15260 0.92492 1.00000
  N4 N 0.99132 0.65260 0.07508 1.00000
  N5 N 0.38107 0.55861 0.82141 1.00000
  N6 N 0.61893 0.05861 0.17859 1.00000
  N7 N 0.11893 0.05861 0.32141 1.00000
  N8 N 0.88107 0.55861 0.67859 1.00000
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