Navigation

HEAS Data Platform · Materials Science Database

MgO

Alexandria ALEX

Alex-ID: agm005246162 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
MgO
Alex-ID
agm005246162
Elements
2
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
374.58
ų
Cell a
8.7313
Å
Cell b
8.7313
Å
Cell c
5.6793
Å
α angle
89.73
°
β angle
89.73
°
γ angle
59.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgO
Mg
12.00 · 50.0%
O
12.00 · 50.0%

Energy & Stability

Energy above hull
0.1664
eV/atom
Formation energy
-2.8924
eV/atom
Corrected total energy
-148.0502
eV
Raw total energy
-139.6227
eV

Electronic Structure

Indirect band gap
3.3098
eV
Direct band gap
3.3307
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB_2128_spg15

Decomposition

MgO

Computed at

2023-05-10 04:21:10.145157

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: agm005246162).

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 agm005246162
data_agm005246162
_cell_length_a     8.73129
_cell_length_b     8.73129
_cell_length_c     5.67928
_cell_angle_alpha  89.72701
_cell_angle_beta   89.72701
_cell_angle_gamma  59.90140
_cell_volume       374.57710
_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 0.38043 0.17628 0.42356 1.00000
  Mg2 Mg 0.82372 0.61957 0.07644 1.00000
  Mg3 Mg 0.61957 0.82372 0.57644 1.00000
  Mg4 Mg 0.17628 0.38043 0.92356 1.00000
  Mg5 Mg 0.82963 0.03791 0.42481 1.00000
  Mg6 Mg 0.96209 0.17037 0.07519 1.00000
  Mg7 Mg 0.17037 0.96209 0.57519 1.00000
  Mg8 Mg 0.03791 0.82963 0.92481 1.00000
  Mg9 Mg 0.61591 0.05929 0.92331 1.00000
  Mg10 Mg 0.94071 0.38409 0.57669 1.00000
  Mg11 Mg 0.38409 0.94071 0.07669 1.00000
  Mg12 Mg 0.05929 0.61591 0.42331 1.00000
  O1 O 0.82481 0.04063 0.07089 1.00000
  O2 O 0.95937 0.17519 0.42911 1.00000
  O3 O 0.17519 0.95937 0.92911 1.00000
  O4 O 0.04063 0.82481 0.57089 1.00000
  O5 O 0.37919 0.18145 0.07386 1.00000
  O6 O 0.81855 0.62081 0.42614 1.00000
  O7 O 0.62081 0.81855 0.92614 1.00000
  O8 O 0.18145 0.37919 0.57386 1.00000
  O9 O 0.61640 0.06425 0.57338 1.00000
  O10 O 0.93575 0.38360 0.92662 1.00000
  O11 O 0.38360 0.93575 0.42662 1.00000
  O12 O 0.06425 0.61640 0.07338 1.00000
Get direct link