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Ba2MgNb6(NO7)2

Alexandria ALEX

Alex-ID: agm005245608 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Ba2MgNb6(NO7)2
Alex-ID
agm005245608
Elements
5
Sites
25
Space group
Cm (#8)
Crystal system
monoclinic
Volume
388.18
ų
Cell a
10.7104
Å
Cell b
10.7104
Å
Cell c
9.2012
Å
α angle
90.14
°
β angle
90.14
°
γ angle
21.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2MgNb6(NO7)2
Ba
2.00 · 8.0%
Mg
1.00 · 4.0%
Nb
6.00 · 24.0%
N
2.00 · 8.0%
O
14.00 · 56.0%

Energy & Stability

Energy above hull
0.1783
eV/atom
Formation energy
-2.7417
eV/atom
Corrected total energy
-219.7202
eV
Raw total energy
-209.8881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
5.8047
Total magnetisation
0.4033
μB

Additional Information

Prototype ID

AB2C2D6E14_10_spg8

Decomposition

Nb5N6 BaNb2O6 Mg4Nb2O9 Ba3MgNb2O9 N2

Computed at

2023-05-10 08:25:25.816462

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: agm005245608).

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 agm005245608
data_agm005245608
_cell_length_a     10.71041
_cell_length_b     10.71041
_cell_length_c     9.20118
_cell_angle_alpha  90.14433
_cell_angle_beta   90.14433
_cell_angle_gamma  21.57811
_cell_volume       388.17678
_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 0.97102 0.97102 0.23233 1.00000
  Ba2 Ba 0.11281 0.11281 0.74765 1.00000
  Mg1 Mg 0.91619 0.91619 0.75503 1.00000
  Nb1 Nb 0.62900 0.62900 0.06083 1.00000
  Nb2 Nb 0.22371 0.22371 0.26055 1.00000
  Nb3 Nb 0.62146 0.62146 0.43164 1.00000
  Nb4 Nb 0.35725 0.35725 0.54680 1.00000
  Nb5 Nb 0.75428 0.75428 0.75174 1.00000
  Nb6 Nb 0.34474 0.34474 0.94862 1.00000
  N1 N 0.28365 0.28365 0.74819 1.00000
  N2 N 0.69445 0.69445 0.90422 1.00000
  O1 O 0.41888 0.41888 0.06059 1.00000
  O2 O 0.14044 0.14044 0.10060 1.00000
  O3 O 0.28243 0.28243 0.10204 1.00000
  O4 O 0.70206 0.70206 0.25495 1.00000
  O5 O 0.56870 0.56870 0.25442 1.00000
  O6 O 0.28256 0.28256 0.41354 1.00000
  O7 O 0.13835 0.13835 0.41443 1.00000
  O8 O 0.42021 0.42021 0.40808 1.00000
  O9 O 0.56058 0.56058 0.57304 1.00000
  O10 O 0.85300 0.85300 0.58744 1.00000
  O11 O 0.69190 0.69190 0.59599 1.00000
  O12 O 0.41569 0.41569 0.74327 1.00000
  O13 O 0.84441 0.84441 0.90366 1.00000
  O14 O 0.56227 0.56227 0.93219 1.00000
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