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MnO2

Alexandria ALEX

Alex-ID: agm005481182 · Space group: R-3m (#166)

Basic Information

Formula
MnO2
Alex-ID
agm005481182
Elements
2
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
77.22
ų
Cell a
10.5237
Å
Cell b
10.5237
Å
Cell c
10.5237
Å
α angle
16.00
°
β angle
16.00
°
γ angle
16.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnO2
Mn
2.00 · 33.3%
O
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-1.7803
eV/atom
Corrected total energy
-48.8540
eV
Raw total energy
-42.6831
eV

Electronic Structure

Indirect band gap
1.7245
eV
Direct band gap
1.9182
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9992
μB

Additional Information

Prototype ID

AB2_110_spg166

Decomposition

MnO2

Computed at

2023-03-21 17:09:27.263762

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: agm005481182).

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 agm005481182
data_agm005481182
_cell_length_a     10.52372
_cell_length_b     10.52372
_cell_length_c     10.52372
_cell_angle_alpha  16.00394
_cell_angle_beta   16.00394
_cell_angle_gamma  16.00394
_cell_volume       77.22126
_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
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  O1 O 0.36409 0.36409 0.36409 1.00000
  O2 O 0.80259 0.80259 0.80259 1.00000
  O3 O 0.19741 0.19741 0.19741 1.00000
  O4 O 0.63591 0.63591 0.63591 1.00000
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