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Sr3Hf2IrO9

Alexandria ALEX

Alex-ID: agm045448849 · Space group: P-3m1 (#164)

Basic Information

Formula
Sr3Hf2IrO9
Alex-ID
agm045448849
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
204.28
ų
Cell a
5.7746
Å
Cell b
5.7746
Å
Cell c
7.0737
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Hf2IrO9
Sr
3.00 · 20.0%
Hf
2.00 · 13.3%
Ir
1.00 · 6.7%
O
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-3.2046
eV/atom
Corrected total energy
-126.5288
eV
Raw total energy
-120.2082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4871
Total magnetisation
1.0664
μB

Additional Information

Prototype ID

AB2C3D9_71_spg8

Decomposition

SrIrO3 SrHfO3

Computed at

2024-12-06 01:10:54

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: agm045448849).

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 agm045448849
data_agm045448849
_cell_length_a     5.77459
_cell_length_b     5.77459
_cell_length_c     7.07374
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       204.27842
_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 0.33333 0.66667 0.66225 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Sr3 Sr 0.66667 0.33333 0.33775 1.00000
  Hf1 Hf 0.33333 0.66667 0.17081 1.00000
  Hf2 Hf 0.66667 0.33333 0.82919 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  O1 O 0.83546 0.16454 0.66257 1.00000
  O2 O 0.83546 0.67091 0.66257 1.00000
  O3 O 0.32909 0.16454 0.66257 1.00000
  O4 O 0.67091 0.83546 0.33743 1.00000
  O5 O 0.16454 0.32909 0.33743 1.00000
  O6 O 0.16454 0.83546 0.33743 1.00000
  O7 O 0.50000 0.00000 0.00000 1.00000
  O8 O 0.00000 0.50000 0.00000 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
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