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Sr3YZnIrO8

Alexandria ALEX

Alex-ID: agm010961590 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Sr3YZnIrO8
Alex-ID
agm010961590
Elements
5
Sites
14
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
196.46
ų
Cell a
6.8517
Å
Cell b
6.8517
Å
Cell c
5.6067
Å
α angle
90.00
°
β angle
90.00
°
γ angle
131.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3YZnIrO8
Sr
3.00 · 21.4%
Y
1.00 · 7.1%
Zn
1.00 · 7.1%
Ir
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0991
eV/atom
Formation energy
-2.5737
eV/atom
Corrected total energy
-97.3678
eV
Raw total energy
-91.7495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
5.8239
Total magnetisation
2.0166
μB

Additional Information

Prototype ID

ABCD3E8_2_spg38

Decomposition

SrZnO2 Sr2YIrO6

Computed at

2024-06-01 01:12:11.214203

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: agm010961590).

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 agm010961590
data_agm010961590
_cell_length_a     6.85175
_cell_length_b     6.85175
_cell_length_c     5.60668
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  131.72305
_cell_volume       196.45507
_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
  Sr1 Sr 0.85358 0.14642 0.00000 1.00000
  Sr2 Sr 0.35669 0.64331 0.50000 1.00000
  Sr3 Sr 0.64482 0.35518 0.50000 1.00000
  Y1 Y 0.13727 0.86273 0.00000 1.00000
  Zn1 Zn 0.50019 0.49981 0.00000 1.00000
  Ir1 Ir 0.00110 0.99890 0.50000 1.00000
  O1 O 0.76830 0.75593 0.24512 1.00000
  O2 O 0.24407 0.23170 0.75488 1.00000
  O3 O 0.76830 0.75593 0.75488 1.00000
  O4 O 0.24407 0.23170 0.24512 1.00000
  O5 O 0.16334 0.83666 0.50000 1.00000
  O6 O 0.66667 0.33333 0.00000 1.00000
  O7 O 0.31093 0.68907 0.00000 1.00000
  O8 O 0.84066 0.15934 0.50000 1.00000
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