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Ba3PrZnIrO8

Alexandria ALEX

Alex-ID: agm010964895 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ba3PrZnIrO8
Alex-ID
agm010964895
Elements
5
Sites
14
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
220.89
ų
Cell a
7.3384
Å
Cell b
7.3384
Å
Cell c
5.7049
Å
α angle
90.00
°
β angle
90.00
°
γ angle
134.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3PrZnIrO8
Ba
3.00 · 21.4%
Pr
1.00 · 7.1%
Zn
1.00 · 7.1%
Ir
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0610
eV/atom
Formation energy
-2.5211
eV/atom
Corrected total energy
-95.6519
eV
Raw total energy
-90.0336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
6.2568
Total magnetisation
2.0199
μB

Additional Information

Prototype ID

ABCD3E8_2_spg38

Decomposition

Ba2PrIrO6 BaZnO2

Computed at

2024-05-05 04:22:49.849819

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: agm010964895).

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 agm010964895
data_agm010964895
_cell_length_a     7.33839
_cell_length_b     7.33839
_cell_length_c     5.70490
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  134.02836
_cell_volume       220.88987
_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 0.85333 0.14667 0.00000 1.00000
  Ba2 Ba 0.35600 0.64400 0.50000 1.00000
  Ba3 Ba 0.64712 0.35288 0.50000 1.00000
  Pr1 Pr 0.13388 0.86612 0.00000 1.00000
  Zn1 Zn 0.51566 0.48434 0.00000 1.00000
  Ir1 Ir 0.00182 0.99818 0.50000 1.00000
  O1 O 0.76685 0.75553 0.24834 1.00000
  O2 O 0.24447 0.23315 0.75166 1.00000
  O3 O 0.76685 0.75553 0.75166 1.00000
  O4 O 0.24447 0.23315 0.24834 1.00000
  O5 O 0.15328 0.84672 0.50000 1.00000
  O6 O 0.66371 0.33629 0.00000 1.00000
  O7 O 0.30078 0.69922 0.00000 1.00000
  O8 O 0.85177 0.14823 0.50000 1.00000
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