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BaMnNb4O12

Alexandria ALEX

Alex-ID: agm005251206 · Space group: Amm2 (#38)

Basic Information

Formula
BaMnNb4O12
Alex-ID
agm005251206
Elements
4
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
251.48
ų
Cell a
5.6116
Å
Cell b
5.6116
Å
Cell c
7.9895
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMnNb4O12
Ba
1.00 · 5.6%
Mn
1.00 · 5.6%
Nb
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1298
eV/atom
Formation energy
-2.9253
eV/atom
Corrected total energy
-163.5258
eV
Raw total energy
-153.4174
eV

Electronic Structure

Indirect band gap
1.8232
eV
Direct band gap
1.8647
eV
DOS at Fermi level
0.0000
Total magnetisation
4.9460
μB

Additional Information

Prototype ID

ABC4D12_90_spg38

Decomposition

MnNb2O6 BaNb2O6

Computed at

2023-05-07 16:31:00.891135

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: agm005251206).

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 agm005251206
data_agm005251206
_cell_length_a     5.61164
_cell_length_b     5.61164
_cell_length_c     7.98948
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.69732
_cell_volume       251.48200
_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
  Ba1 Ba 0.47919 0.52081 0.50000 1.00000
  Mn1 Mn 0.01375 0.98625 0.00000 1.00000
  Nb1 Nb 0.98353 0.50980 0.75598 1.00000
  Nb2 Nb 0.98353 0.50980 0.24402 1.00000
  Nb3 Nb 0.49020 0.01647 0.24402 1.00000
  Nb4 Nb 0.49020 0.01647 0.75598 1.00000
  O1 O 0.28814 0.27883 0.75692 1.00000
  O2 O 0.72117 0.71186 0.75692 1.00000
  O3 O 0.72117 0.71186 0.24308 1.00000
  O4 O 0.28814 0.27883 0.24308 1.00000
  O5 O 0.80726 0.19274 0.81281 1.00000
  O6 O 0.22821 0.77179 0.72008 1.00000
  O7 O 0.22821 0.77179 0.27992 1.00000
  O8 O 0.80726 0.19274 0.18719 1.00000
  O9 O 0.03026 0.58258 0.00000 1.00000
  O10 O 0.96736 0.46261 0.50000 1.00000
  O11 O 0.41742 0.96974 0.00000 1.00000
  O12 O 0.53739 0.03264 0.50000 1.00000
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