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HEAS Data Platform · Materials Science Database

Ba3Nb2O7

Alexandria ALEX

Alex-ID: agm002175603 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba3Nb2O7
Alex-ID
agm002175603
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
188.64
ų
Cell a
4.1563
Å
Cell b
4.1563
Å
Cell c
11.3088
Å
α angle
100.60
°
β angle
100.60
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Nb2O7
Nb
2.00 · 16.7%
Ba
3.00 · 25.0%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-3.1337
eV/atom
Corrected total energy
-98.2199
eV
Raw total energy
-93.3039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
4.1423
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

A2B3C7_1_spg139

Decomposition

Ba4Nb3O10 Ba4Nb2O9 Nb

Computed at

2023-03-26 13:41:30.325728

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: agm002175603).

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 agm002175603
data_agm002175603
_cell_length_a     4.15628
_cell_length_b     4.15628
_cell_length_c     11.30877
_cell_angle_alpha  100.59516
_cell_angle_beta   100.59517
_cell_angle_gamma  89.96724
_cell_volume       188.63859
_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 0.40454 0.40454 0.80908 1.00000
  Nb2 Nb 0.59546 0.59546 0.19092 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.18500 0.18500 0.37000 1.00000
  Ba3 Ba 0.81500 0.81500 0.63000 1.00000
  O1 O 0.90479 0.40479 0.80958 1.00000
  O2 O 0.50000 0.50000 0.00000 1.00000
  O3 O 0.30904 0.30904 0.61807 1.00000
  O4 O 0.59521 0.09521 0.19042 1.00000
  O5 O 0.40479 0.90479 0.80958 1.00000
  O6 O 0.69096 0.69096 0.38193 1.00000
  O7 O 0.09521 0.59521 0.19042 1.00000
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