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MgSiN2

Alexandria ALEX

Alex-ID: agm005656132 · Space group: Cm (#8)

Basic Information

Formula
MgSiN2
Alex-ID
agm005656132
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
87.07
ų
Cell a
3.0401
Å
Cell b
5.3231
Å
Cell c
5.6732
Å
α angle
82.05
°
β angle
90.00
°
γ angle
73.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSiN2
Mg
2.00 · 25.0%
Si
2.00 · 25.0%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1423
eV/atom
Formation energy
-1.2255
eV/atom
Corrected total energy
-55.6488
eV
Raw total energy
-55.6488
eV

Electronic Structure

Indirect band gap
2.4816
eV
Direct band gap
2.4955
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1272_spg8

Decomposition

MgSiN2

Computed at

2023-07-13 02:27:06.800936

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: agm005656132).

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 agm005656132
data_agm005656132
_cell_length_a     3.04014
_cell_length_b     5.32309
_cell_length_c     5.67322
_cell_angle_alpha  82.05257
_cell_angle_beta   89.99955
_cell_angle_gamma  73.40961
_cell_volume       87.06696
_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 0.60706 0.47953 0.99253 1.00000
  Mg2 Mg 0.85229 0.98855 0.73407 1.00000
  Si1 Si 0.35871 0.97573 0.22818 1.00000
  Si2 Si 0.10533 0.48268 0.47317 1.00000
  N1 N 0.18746 0.31845 0.22292 1.00000
  N2 N 0.92705 0.83910 0.39398 1.00000
  N3 N 0.64396 0.40541 0.63344 1.00000
  N4 N 0.40532 0.88235 0.95626 1.00000
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