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MnNb2ZnO8

Alexandria ALEX

Alex-ID: agm005285984 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
MnNb2ZnO8
Alex-ID
agm005285984
Elements
4
Sites
24
Space group
C2 (#5)
Crystal system
monoclinic
Volume
286.19
ų
Cell a
10.3001
Å
Cell b
10.3001
Å
Cell c
5.0795
Å
α angle
82.48
°
β angle
82.48
°
γ angle
32.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNb2ZnO8
Mn
2.00 · 8.3%
Nb
4.00 · 16.7%
Zn
2.00 · 8.3%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0781
eV/atom
Formation energy
-2.4553
eV/atom
Corrected total energy
-199.4325
eV
Raw total energy
-184.8342
eV

Electronic Structure

Indirect band gap
1.0831
eV
Direct band gap
1.0948
eV
DOS at Fermi level
-0.0135
Total magnetisation
5.9657
μB

Additional Information

Prototype ID

ABC2D8_77_spg5

Decomposition

MnZn2O4 Mn3Zn2O8 Nb2O5

Computed at

2023-05-10 03:26:01.860298

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: agm005285984).

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 agm005285984
data_agm005285984
_cell_length_a     10.30006
_cell_length_b     10.30006
_cell_length_c     5.07947
_cell_angle_alpha  82.48147
_cell_angle_beta   82.48147
_cell_angle_gamma  32.41729
_cell_volume       286.19297
_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 0.64784 0.35216 0.00000 1.00000
  Mn2 Mn 0.35271 0.64729 0.50000 1.00000
  Nb1 Nb 0.30367 0.93605 0.96348 1.00000
  Nb2 Nb 0.06395 0.69633 0.03652 1.00000
  Nb3 Nb 0.70168 0.06296 0.54609 1.00000
  Nb4 Nb 0.93704 0.29832 0.45391 1.00000
  Zn1 Zn 0.57357 0.88916 0.38122 1.00000
  Zn2 Zn 0.11084 0.42643 0.61878 1.00000
  O1 O 0.18858 0.92965 0.32172 1.00000
  O2 O 0.07035 0.81142 0.67828 1.00000
  O3 O 0.81172 0.07076 0.18845 1.00000
  O4 O 0.92924 0.18828 0.81155 1.00000
  O5 O 0.44826 0.65758 0.79577 1.00000
  O6 O 0.34242 0.55174 0.20423 1.00000
  O7 O 0.55358 0.34092 0.70251 1.00000
  O8 O 0.65908 0.44642 0.29749 1.00000
  O9 O 0.27019 0.06760 0.60957 1.00000
  O10 O 0.93240 0.72981 0.39043 1.00000
  O11 O 0.82922 0.55213 0.55204 1.00000
  O12 O 0.44787 0.17078 0.44796 1.00000
  O13 O 0.18867 0.44314 0.92919 1.00000
  O14 O 0.55686 0.81133 0.07081 1.00000
  O15 O 0.06603 0.25846 0.11235 1.00000
  O16 O 0.74154 0.93397 0.88765 1.00000
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