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Ba3Y2Zr2Fe2O15

Alexandria ALEX

Alex-ID: agm010182292 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Ba3Y2Zr2Fe2O15
Alex-ID
agm010182292
Elements
5
Sites
24
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
342.62
ų
Cell a
5.7974
Å
Cell b
5.7974
Å
Cell c
11.7710
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Y2Zr2Fe2O15
Ba
3.00 · 12.5%
Y
2.00 · 8.3%
Zr
2.00 · 8.3%
Fe
2.00 · 8.3%
O
15.00 · 62.5%

Energy & Stability

Energy above hull
0.2408
eV/atom
Formation energy
-2.8129
eV/atom
Corrected total energy
-194.5992
eV
Raw total energy
-178.5989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2793
Total magnetisation
8.7671
μB

Additional Information

Prototype ID

A2B2C2D3E15_1_spg164

Decomposition

BaO4 YFeO3 Ba(FeO2)2 BaZrO3 Y2O3

Computed at

2024-06-24 11:36:47.072029

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: agm010182292).

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 agm010182292
data_agm010182292
_cell_length_a     5.79744
_cell_length_b     5.79744
_cell_length_c     11.77103
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       342.62443
_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 0.66667 0.33333 0.57672 1.00000
  Ba2 Ba 0.33333 0.66667 0.42328 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.66667 0.33333 0.24713 1.00000
  Y2 Y 0.33333 0.66667 0.75287 1.00000
  Zr1 Zr 0.00000 0.00000 0.29828 1.00000
  Zr2 Zr 0.00000 0.00000 0.70172 1.00000
  Fe1 Fe 0.66667 0.33333 0.90568 1.00000
  Fe2 Fe 0.33333 0.66667 0.09432 1.00000
  O1 O 0.35479 0.17739 0.37881 1.00000
  O2 O 0.82261 0.64521 0.37881 1.00000
  O3 O 0.82261 0.17739 0.37881 1.00000
  O4 O 0.64521 0.82261 0.62119 1.00000
  O5 O 0.17739 0.35479 0.62119 1.00000
  O6 O 0.17739 0.82261 0.62119 1.00000
  O7 O 0.34856 0.17428 0.81242 1.00000
  O8 O 0.82572 0.65144 0.81242 1.00000
  O9 O 0.82572 0.17428 0.81242 1.00000
  O10 O 0.65144 0.82572 0.18758 1.00000
  O11 O 0.17428 0.34856 0.18758 1.00000
  O12 O 0.17428 0.82572 0.18758 1.00000
  O13 O 0.50000 0.00000 0.00000 1.00000
  O14 O 0.50000 0.50000 0.00000 1.00000
  O15 O 0.00000 0.50000 0.00000 1.00000
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