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MgNO

Alexandria ALEX

Alex-ID: agm005687058 · Space group: P2_1/c (#14)

Basic Information

Formula
MgNO
Alex-ID
agm005687058
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
146.52
ų
Cell a
2.9549
Å
Cell b
5.8379
Å
Cell c
8.6135
Å
α angle
99.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNO
Mg
4.00 · 33.3%
N
4.00 · 33.3%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-1.9903
eV/atom
Corrected total energy
-81.9051
eV
Raw total energy
-79.0959
eV

Electronic Structure

Indirect band gap
1.6782
eV
Direct band gap
1.6782
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9473_spg14

Decomposition

N2 MgO

Computed at

2023-06-18 02:20:19.630402

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: agm005687058).

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 agm005687058
data_agm005687058
_cell_length_a     2.95493
_cell_length_b     5.83788
_cell_length_c     8.61351
_cell_angle_alpha  99.57164
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       146.51894
_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 0.75164 0.40568 0.62512 1.00000
  Mg2 Mg 0.25164 0.09432 0.37488 1.00000
  Mg3 Mg 0.24836 0.59432 0.37488 1.00000
  Mg4 Mg 0.74836 0.90568 0.62512 1.00000
  N1 N 0.56540 0.98407 0.93843 1.00000
  N2 N 0.06540 0.51593 0.06157 1.00000
  N3 N 0.43460 0.01593 0.06157 1.00000
  N4 N 0.93460 0.48407 0.93843 1.00000
  O1 O 0.75006 0.34317 0.37019 1.00000
  O2 O 0.25006 0.15683 0.62981 1.00000
  O3 O 0.24994 0.65683 0.62981 1.00000
  O4 O 0.74994 0.84317 0.37019 1.00000
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