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MnNbO4

Alexandria ALEX

Alex-ID: agm002173418 · Space group: I4_1md (#109)

Basic Information

Formula
MnNbO4
Alex-ID
agm002173418
Elements
3
Sites
12
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
134.17
ų
Cell a
5.6010
Å
Cell b
5.6010
Å
Cell c
5.6007
Å
α angle
106.62
°
β angle
106.62
°
γ angle
115.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNbO4
Nb
2.00 · 16.7%
Mn
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2479
eV/atom
Formation energy
-2.3674
eV/atom
Corrected total energy
-106.5535
eV
Raw total energy
-97.5734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.5889
Total magnetisation
4.9732
μB

Additional Information

Prototype ID

ABC4_22_spg109

Decomposition

Mn2O3 Nb2O5

Computed at

2018-06-15 10:08:04

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: agm002173418).

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 agm002173418
data_agm002173418
_cell_length_a     5.60097
_cell_length_b     5.60097
_cell_length_c     5.60069
_cell_angle_alpha  106.61573
_cell_angle_beta   106.61573
_cell_angle_gamma  115.34963
_cell_volume       134.16993
_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
  Nb1 Nb 0.23880 0.73881 0.50001 1.00000
  Nb2 Nb 0.48881 0.48880 0.00001 1.00000
  Mn1 Mn 0.74957 0.24957 0.50000 1.00000
  Mn2 Mn 0.99957 0.99957 1.00000 1.00000
  O1 O 0.95194 0.75562 0.19640 1.00000
  O2 O 0.45043 0.25027 0.20023 1.00000
  O3 O 0.50553 0.80922 0.30360 1.00000
  O4 O 0.00020 0.30005 0.29977 1.00000
  O5 O 0.00027 0.70043 0.70023 1.00000
  O6 O 0.50562 0.20194 0.69640 1.00000
  O7 O 0.55922 0.75553 0.80360 1.00000
  O8 O 0.05005 0.25020 0.79977 1.00000
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