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MnZnO2

Alexandria ALEX

Alex-ID: agm003124591 · Space group: C222 (#21)

Basic Information

Formula
MnZnO2
Alex-ID
agm003124591
Elements
3
Sites
8
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
105.51
ų
Cell a
4.8246
Å
Cell b
4.5809
Å
Cell c
4.7739
Å
α angle
90.10
°
β angle
89.94
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnZnO2
Zn
2.00 · 25.0%
Mn
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-1.8428
eV/atom
Corrected total energy
-55.4710
eV
Raw total energy
-49.3002
eV

Electronic Structure

Indirect band gap
0.1294
eV
Direct band gap
0.1318
eV
DOS at Fermi level
0.2981
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2_1300_spg115

Decomposition

ZnO MnO

Computed at

2015-07-12 20:00:35

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: agm003124591).

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 agm003124591
data_agm003124591
_cell_length_a     4.82461
_cell_length_b     4.58094
_cell_length_c     4.77391
_cell_angle_alpha  90.09833
_cell_angle_beta   89.93743
_cell_angle_gamma  89.92081
_cell_volume       105.50914
_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
  Zn1 Zn 0.81151 0.94241 0.05609 1.00000
  Zn2 Zn 0.31151 0.44241 0.05609 1.00000
  Mn1 Mn 0.81132 0.44301 0.55612 1.00000
  Mn2 Mn 0.31131 0.94300 0.55613 1.00000
  O1 O 0.06209 0.69230 0.81805 1.00000
  O2 O 0.56157 0.69249 0.29350 1.00000
  O3 O 0.06157 0.19249 0.29350 1.00000
  O4 O 0.56210 0.19231 0.81806 1.00000
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