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BaSr3Zr2Nb2O12

Alexandria ALEX

Alex-ID: agm010851007 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
BaSr3Zr2Nb2O12
Alex-ID
agm010851007
Elements
5
Sites
20
Space group
R3m (#160)
Crystal system
trigonal
Volume
287.60
ų
Cell a
10.1726
Å
Cell b
10.1726
Å
Cell c
10.1726
Å
α angle
33.63
°
β angle
33.63
°
γ angle
33.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr3Zr2Nb2O12
Ba
1.00 · 5.0%
Sr
3.00 · 15.0%
Zr
2.00 · 10.0%
Nb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-3.3867
eV/atom
Corrected total energy
-171.4600
eV
Raw total energy
-163.0325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0263
eV
DOS at Fermi level
4.1856
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C2D3E12_33_spg160

Decomposition

Sr7Nb6O21 Sr4Nb2O9 SrNb2O4 BaNbO3 SrZrO3

Computed at

2024-04-08 09:02:47

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: agm010851007).

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 agm010851007
data_agm010851007
_cell_length_a     10.17264
_cell_length_b     10.17264
_cell_length_c     10.17264
_cell_angle_alpha  33.62736
_cell_angle_beta   33.62736
_cell_angle_gamma  33.62736
_cell_volume       287.59590
_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 0.37502 0.37502 0.37502 1.00000
  Sr1 Sr 0.12531 0.12531 0.12531 1.00000
  Sr2 Sr 0.87558 0.87558 0.87558 1.00000
  Sr3 Sr 0.62308 0.62308 0.62308 1.00000
  Zr1 Zr 0.24841 0.24841 0.24841 1.00000
  Zr2 Zr 0.00083 0.00083 0.00083 1.00000
  Nb1 Nb 0.75193 0.75193 0.75193 1.00000
  Nb2 Nb 0.49846 0.49846 0.49846 1.00000
  O1 O 0.87482 0.87482 0.38140 1.00000
  O2 O 0.62687 0.62687 0.12359 1.00000
  O3 O 0.37551 0.37551 0.86787 1.00000
  O4 O 0.12201 0.12201 0.62707 1.00000
  O5 O 0.62687 0.12359 0.62687 1.00000
  O6 O 0.37551 0.86787 0.37551 1.00000
  O7 O 0.12201 0.62707 0.12201 1.00000
  O8 O 0.87482 0.38140 0.87482 1.00000
  O9 O 0.12359 0.62687 0.62687 1.00000
  O10 O 0.86787 0.37551 0.37551 1.00000
  O11 O 0.62707 0.12201 0.12201 1.00000
  O12 O 0.38140 0.87482 0.87482 1.00000
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