Sr3AlAsIrO9

Alexandria ALEX

Alex-ID: agm011069144 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Sr3AlAsIrO9

Alex-ID

agm011069144

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

364.33

Å³

Cell a

5.5166

Cell b

5.5166

Cell c

13.8159

α angle

89.37

β angle

89.37

γ angle

119.92

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr3AlAsIrO9

6.00 · 20.0%

2.00 · 6.7%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.1387

eV/atom

Formation energy

-2.5242

eV/atom

Corrected total energy

-209.6239

Raw total energy

-196.9827

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0756

DOS at Fermi level

10.1667

Total magnetisation

2.1033

μB

Additional Information

Prototype ID

ABCD3E9_15_spg186

Decomposition

SrIrO3 Sr3Al4O9 Sr2Ir3O8 Sr3(AsO4)2

Computed at

2024-06-24 11:31:29.240626

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: agm011069144).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011069144
data_agm011069144
_cell_length_a     5.51662
_cell_length_b     5.51662
_cell_length_c     13.81588
_cell_angle_alpha  89.36775
_cell_angle_beta   89.36775
_cell_angle_gamma  119.91952
_cell_volume       364.33477
_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 0.34700 0.67448 0.39961 1.00000
  Sr2 Sr 0.32365 0.65912 0.10376 1.00000
  Sr3 Sr 0.65912 0.32365 0.60376 1.00000
  Sr4 Sr 0.67448 0.34700 0.89961 1.00000
  Sr5 Sr 0.99543 0.00138 0.24847 1.00000
  Sr6 Sr 0.00138 0.99543 0.74847 1.00000
  Al1 Al 0.32361 0.65408 0.65042 1.00000
  Al2 Al 0.65408 0.32361 0.15042 1.00000
  As1 As 0.00159 0.99662 0.50478 1.00000
  As2 As 0.99662 0.00159 0.00478 1.00000
  Ir1 Ir 0.33997 0.67420 0.84336 1.00000
  Ir2 Ir 0.67420 0.33997 0.34336 1.00000
  O1 O 0.37746 0.17236 0.45387 1.00000
  O2 O 0.81064 0.63489 0.05937 1.00000
  O3 O 0.63489 0.81064 0.55937 1.00000
  O4 O 0.17236 0.37746 0.95387 1.00000
  O5 O 0.90107 0.72279 0.40753 1.00000
  O6 O 0.29420 0.12144 0.09123 1.00000
  O7 O 0.12144 0.29420 0.59123 1.00000
  O8 O 0.72279 0.90107 0.90753 1.00000
  O9 O 0.91611 0.19399 0.41078 1.00000
  O10 O 0.80017 0.10790 0.08844 1.00000
  O11 O 0.10790 0.80017 0.58844 1.00000
  O12 O 0.19399 0.91611 0.91078 1.00000
  O13 O 0.50272 0.48444 0.24683 1.00000
  O14 O 0.48444 0.50272 0.74683 1.00000
  O15 O 0.96270 0.48661 0.23557 1.00000
  O16 O 0.50063 0.01875 0.25597 1.00000
  O17 O 0.01875 0.50063 0.75597 1.00000
  O18 O 0.48661 0.96270 0.73557 1.00000

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