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Ba4SrZr5O15

Alexandria ALEX

Alex-ID: agm010786388 · Space group: P4/m (#83)

Alexandria Database API

Basic Information

Formula
Ba4SrZr5O15
Alex-ID
agm010786388
Elements
4
Sites
25
Space group
P4/m (#83)
Crystal system
tetragonal
Volume
382.08
ų
Cell a
9.4885
Å
Cell b
9.4885
Å
Cell c
4.2438
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4SrZr5O15
Ba
4.00 · 16.0%
Sr
1.00 · 4.0%
Zr
5.00 · 20.0%
O
15.00 · 60.0%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-3.6344
eV/atom
Corrected total energy
-217.3542
eV
Raw total energy
-206.8198
eV

Electronic Structure

Indirect band gap
3.0804
eV
Direct band gap
3.2801
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5D15_2_spg83

Decomposition

BaZrO3 SrZrO3

Computed at

2024-12-22 17:54:26

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: agm010786388).

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 agm010786388
data_agm010786388
_cell_length_a     9.48852
_cell_length_b     9.48852
_cell_length_c     4.24378
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       382.07576
_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 0.60068 0.19958 0.50000 1.00000
  Ba2 Ba 0.19958 0.39932 0.50000 1.00000
  Ba3 Ba 0.80042 0.60068 0.50000 1.00000
  Ba4 Ba 0.39932 0.80042 0.50000 1.00000
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.09921 0.70200 0.00000 1.00000
  Zr2 Zr 0.70200 0.90079 0.00000 1.00000
  Zr3 Zr 0.29800 0.09921 0.00000 1.00000
  Zr4 Zr 0.90079 0.29800 0.00000 1.00000
  Zr5 Zr 0.50000 0.50000 0.00000 1.00000
  O1 O 0.90157 0.80319 0.00000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.09843 0.19681 0.00000 1.00000
  O4 O 0.69951 0.39776 0.00000 1.00000
  O5 O 0.30049 0.60224 0.00000 1.00000
  O6 O 0.00000 0.50000 0.00000 1.00000
  O7 O 0.60224 0.69951 0.00000 1.00000
  O8 O 0.19681 0.90157 0.00000 1.00000
  O9 O 0.80319 0.09843 0.00000 1.00000
  O10 O 0.39776 0.30049 0.00000 1.00000
  O11 O 0.09791 0.70495 0.50000 1.00000
  O12 O 0.70495 0.90209 0.50000 1.00000
  O13 O 0.29505 0.09791 0.50000 1.00000
  O14 O 0.90209 0.29505 0.50000 1.00000
  O15 O 0.50000 0.50000 0.50000 1.00000
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