BaMn2Nb2O8
Alexandria ALEXAlex-ID: agm019740567 · Space group: I4_1cd (#110)
Basic Information
Formula
BaMn2Nb2O8
Alex-ID
agm019740567
Elements
4
Sites
52
Space group
I4_1cd (#110)
Crystal system
tetragonal
Volume
794.78
ų
Cell a
10.4057
Å
Cell b
10.4057
Å
Cell c
10.4057
Å
α angle
100.91
°
β angle
100.91
°
γ angle
128.43
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BaMn2Nb2O8
Ba
4.00 · 7.7%
Mn
8.00 · 15.4%
Nb
8.00 · 15.4%
O
32.00 · 61.5%
Energy & Stability
Energy above hull
0.0216
eV/atom
Formation energy
-2.8291
eV/atom
Corrected total energy
-467.3831
eV
Raw total energy
-431.4630
eV
Electronic Structure
Indirect band gap
2.9894
eV
Direct band gap
3.0779
eV
DOS at Fermi level
0.0000
Total magnetisation
40.0000
μB
Additional Information
Prototype ID
AB2C2D8_9_spg122
Decomposition
Mn4Nb2O9 Ba3MnNb2O9 BaNb2O6
Computed at
2024-11-02 18:27:47.338308
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: agm019740567).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm019740567
data_agm019740567
_cell_length_a 10.40569
_cell_length_b 10.40569
_cell_length_c 10.40569
_cell_angle_alpha 100.90888
_cell_angle_beta 100.90888
_cell_angle_gamma 128.42611
_cell_volume 794.77949
_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 0.97635 0.97635 0.00000 1.00000
Ba2 Ba 0.22635 0.72635 0.50000 1.00000
Ba3 Ba 0.72635 0.22635 0.50000 1.00000
Ba4 Ba 0.47635 0.47635 0.00000 1.00000
Mn1 Mn 0.10439 0.10001 0.66815 1.00000
Mn2 Mn 0.35001 0.18185 0.49561 1.00000
Mn3 Mn 0.68624 0.85439 0.50439 1.00000
Mn4 Mn 0.43185 0.43624 0.33185 1.00000
Mn5 Mn 0.85001 0.35439 0.16815 1.00000
Mn6 Mn 0.18624 0.68185 0.83185 1.00000
Mn7 Mn 0.93185 0.60001 0.99561 1.00000
Mn8 Mn 0.60439 0.93624 0.00439 1.00000
Nb1 Nb 0.98185 0.16245 0.34445 1.00000
Nb2 Nb 0.41245 0.56800 0.68060 1.00000
Nb3 Nb 0.88741 0.73185 0.31940 1.00000
Nb4 Nb 0.81800 0.63741 0.65555 1.00000
Nb5 Nb 0.91245 0.23185 0.84445 1.00000
Nb6 Nb 0.38741 0.06800 0.15555 1.00000
Nb7 Nb 0.31800 0.66245 0.18060 1.00000
Nb8 Nb 0.48185 0.13741 0.81940 1.00000
O1 O 0.48433 0.13175 0.63829 1.00000
O2 O 0.38175 0.24345 0.14742 1.00000
O3 O 0.09603 0.23433 0.85258 1.00000
O4 O 0.49345 0.84603 0.36171 1.00000
O5 O 0.88175 0.73433 0.13829 1.00000
O6 O 0.59603 0.74345 0.86171 1.00000
O7 O 0.99345 0.63175 0.64742 1.00000
O8 O 0.98433 0.34603 0.35258 1.00000
O9 O 0.17658 0.84623 0.00688 1.00000
O10 O 0.09623 0.58935 0.16965 1.00000
O11 O 0.41970 0.92658 0.83035 1.00000
O12 O 0.83935 0.16970 0.99312 1.00000
O13 O 0.59623 0.42658 0.50688 1.00000
O14 O 0.91970 0.08935 0.49312 1.00000
O15 O 0.33935 0.34623 0.66965 1.00000
O16 O 0.67658 0.66970 0.33035 1.00000
O17 O 0.96675 0.44275 0.84324 1.00000
O18 O 0.69275 0.34951 0.97600 1.00000
O19 O 0.37351 0.71675 0.02400 1.00000
O20 O 0.59951 0.12351 0.15676 1.00000
O21 O 0.19275 0.21675 0.34324 1.00000
O22 O 0.87351 0.84951 0.65676 1.00000
O23 O 0.09951 0.94275 0.47600 1.00000
O24 O 0.46675 0.62351 0.52400 1.00000
O25 O 0.30182 0.13148 0.82758 1.00000
O26 O 0.38148 0.05391 0.32967 1.00000
O27 O 0.72424 0.05182 0.67033 1.00000
O28 O 0.30391 0.47424 0.17242 1.00000
O29 O 0.88148 0.55182 0.32758 1.00000
O30 O 0.22424 0.55391 0.67242 1.00000
O31 O 0.80391 0.63148 0.82967 1.00000
O32 O 0.80182 0.97424 0.17033 1.00000
