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Mn2Nb2ZnO9

Alexandria ALEX

Alex-ID: agm005283124 · Space group: P-6c2 (#188)

Alexandria Database API

Basic Information

Formula
Mn2Nb2ZnO9
Alex-ID
agm005283124
Elements
4
Sites
28
Space group
P-6c2 (#188)
Crystal system
hexagonal
Volume
337.25
ų
Cell a
5.2558
Å
Cell b
5.2558
Å
Cell c
14.0972
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Nb2ZnO9
Mn
4.00 · 14.3%
Nb
4.00 · 14.3%
Zn
2.00 · 7.1%
O
18.00 · 64.3%

Energy & Stability

Energy above hull
0.1266
eV/atom
Formation energy
-2.3796
eV/atom
Corrected total energy
-235.3913
eV
Raw total energy
-216.0267
eV

Electronic Structure

Indirect band gap
0.6601
eV
Direct band gap
0.6675
eV
DOS at Fermi level
-0.5473
Total magnetisation
15.9969
μB

Additional Information

Prototype ID

AB2C2D9_40_spg158

Decomposition

Mn2ZnO4 Nb2O5

Computed at

2023-05-12 04:55:41.264862

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: agm005283124).

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 agm005283124
data_agm005283124
_cell_length_a     5.25584
_cell_length_b     5.25584
_cell_length_c     14.09716
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       337.24539
_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 0.33333 0.66667 0.00604 1.00000
  Mn2 Mn 0.33333 0.66667 0.50604 1.00000
  Mn3 Mn 0.66667 0.33333 0.00618 1.00000
  Mn4 Mn 0.66667 0.33333 0.50618 1.00000
  Nb1 Nb 0.00000 0.00000 0.65022 1.00000
  Nb2 Nb 0.00000 0.00000 0.15022 1.00000
  Nb3 Nb 0.00000 0.00000 0.86198 1.00000
  Nb4 Nb 0.00000 0.00000 0.36198 1.00000
  Zn1 Zn 0.33333 0.66667 0.25603 1.00000
  Zn2 Zn 0.33333 0.66667 0.75603 1.00000
  O1 O 0.65078 0.68521 0.58379 1.00000
  O2 O 0.01083 0.73092 0.75606 1.00000
  O3 O 0.65083 0.96572 0.42832 1.00000
  O4 O 0.31489 0.34917 0.42832 1.00000
  O5 O 0.03443 0.34922 0.58379 1.00000
  O6 O 0.72009 0.73092 0.25606 1.00000
  O7 O 0.03428 0.34917 0.92832 1.00000
  O8 O 0.31479 0.96557 0.58379 1.00000
  O9 O 0.31479 0.34922 0.08379 1.00000
  O10 O 0.03428 0.68511 0.42832 1.00000
  O11 O 0.65083 0.68511 0.92832 1.00000
  O12 O 0.65078 0.96557 0.08379 1.00000
  O13 O 0.72009 0.98917 0.75606 1.00000
  O14 O 0.26908 0.27991 0.75606 1.00000
  O15 O 0.26908 0.98917 0.25606 1.00000
  O16 O 0.03443 0.68521 0.08379 1.00000
  O17 O 0.01083 0.27991 0.25606 1.00000
  O18 O 0.31489 0.96572 0.92832 1.00000
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