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MgO2

Alexandria ALEX

Alex-ID: agm005269013 · Space group: P-1 (#2)

Basic Information

Formula
MgO2
Alex-ID
agm005269013
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
137.42
ų
Cell a
3.2449
Å
Cell b
6.3550
Å
Cell c
6.8322
Å
α angle
88.42
°
β angle
77.39
°
γ angle
88.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgO2
Mg
4.00 · 33.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3169
eV/atom
Formation energy
-1.8547
eV/atom
Corrected total energy
-68.3006
eV
Raw total energy
-64.5708
eV

Electronic Structure

Indirect band gap
0.4494
eV
Direct band gap
0.4855
eV
DOS at Fermi level
-0.0860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2164_spg2

Decomposition

MgO8 MgO

Computed at

2023-05-05 07:26:28.038186

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: agm005269013).

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 agm005269013
data_agm005269013
_cell_length_a     3.24491
_cell_length_b     6.35503
_cell_length_c     6.83216
_cell_angle_alpha  88.41868
_cell_angle_beta   77.38936
_cell_angle_gamma  88.76664
_cell_volume       137.42095
_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 0.93175 0.82488 0.24913 1.00000
  Mg2 Mg 0.06825 0.17512 0.75087 1.00000
  Mg3 Mg 0.64815 0.36683 0.13455 1.00000
  Mg4 Mg 0.35185 0.63317 0.86545 1.00000
  O1 O 0.65559 0.17705 0.54841 1.00000
  O2 O 0.87323 0.46384 0.82589 1.00000
  O3 O 0.12677 0.53616 0.17411 1.00000
  O4 O 0.34441 0.82295 0.45159 1.00000
  O5 O 0.30295 0.87110 0.64542 1.00000
  O6 O 0.49059 0.88727 0.04082 1.00000
  O7 O 0.69705 0.12890 0.35458 1.00000
  O8 O 0.50941 0.11273 0.95918 1.00000
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