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Ba4Zr2Nb3O15

Alexandria ALEX

Alex-ID: agm008632017 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba4Zr2Nb3O15
Alex-ID
agm008632017
Elements
4
Sites
24
Space group
R-3m (#166)
Crystal system
trigonal
Volume
362.65
ų
Cell a
12.5762
Å
Cell b
12.5762
Å
Cell c
12.5762
Å
α angle
27.04
°
β angle
27.04
°
γ angle
27.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Zr2Nb3O15
Ba
4.00 · 16.7%
Zr
2.00 · 8.3%
Nb
3.00 · 12.5%
O
15.00 · 62.5%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-3.3811
eV/atom
Corrected total energy
-210.5155
eV
Raw total energy
-199.9811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8403
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4D15_0_spg166

Decomposition

Ba9Nb10O30 Ba5Nb4O15 ZrO2 BaZrO3

Computed at

2024-11-02 09:05:33.387290

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: agm008632017).

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 agm008632017
data_agm008632017
_cell_length_a     12.57621
_cell_length_b     12.57621
_cell_length_c     12.57621
_cell_angle_alpha  27.04135
_cell_angle_beta   27.04135
_cell_angle_gamma  27.04135
_cell_volume       362.64598
_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 0.60181 0.60181 0.60181 1.00000
  Ba2 Ba 0.19951 0.19951 0.19951 1.00000
  Ba3 Ba 0.80049 0.80049 0.80049 1.00000
  Ba4 Ba 0.39819 0.39819 0.39819 1.00000
  Zr1 Zr 0.69777 0.69777 0.69777 1.00000
  Zr2 Zr 0.30223 0.30223 0.30223 1.00000
  Nb1 Nb 0.90173 0.90173 0.90173 1.00000
  Nb2 Nb 0.50000 0.50000 0.50000 1.00000
  Nb3 Nb 0.09827 0.09827 0.09827 1.00000
  O1 O 0.09534 0.59616 0.09534 1.00000
  O2 O 0.90466 0.40384 0.90466 1.00000
  O3 O 0.50000 0.00000 0.50000 1.00000
  O4 O 0.69830 0.20027 0.69830 1.00000
  O5 O 0.30170 0.79973 0.30170 1.00000
  O6 O 0.00000 0.50000 0.50000 1.00000
  O7 O 0.79973 0.30170 0.30170 1.00000
  O8 O 0.40384 0.90466 0.90466 1.00000
  O9 O 0.59616 0.09534 0.09534 1.00000
  O10 O 0.20027 0.69830 0.69830 1.00000
  O11 O 0.50000 0.50000 0.00000 1.00000
  O12 O 0.30170 0.30170 0.79973 1.00000
  O13 O 0.90466 0.90466 0.40384 1.00000
  O14 O 0.09534 0.09534 0.59616 1.00000
  O15 O 0.69830 0.69830 0.20027 1.00000
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