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Zn2SnIrO6

Alexandria ALEX

Alex-ID: agm005277477 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Zn2SnIrO6
Alex-ID
agm005277477
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
222.49
ų
Cell a
5.3354
Å
Cell b
5.3396
Å
Cell c
9.4543
Å
α angle
55.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2SnIrO6
Zn
4.00 · 20.0%
Sn
2.00 · 10.0%
Ir
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1504
eV/atom
Formation energy
-1.5693
eV/atom
Corrected total energy
-121.7243
eV
Raw total energy
-113.2968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0302
eV
DOS at Fermi level
9.0127
Total magnetisation
1.8223
μB

Additional Information

Prototype ID

ABC2D6_6_spg14

Decomposition

ZnO SnO2 IrO2

Computed at

2023-05-08 13:02:25.712305

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: agm005277477).

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 agm005277477
data_agm005277477
_cell_length_a     5.33542
_cell_length_b     5.33955
_cell_length_c     9.45427
_cell_angle_alpha  55.69716
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.49375
_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
  Zn1 Zn 0.02940 0.73858 0.25028 1.00000
  Zn2 Zn 0.52940 0.26142 0.24972 1.00000
  Zn3 Zn 0.47060 0.73858 0.75028 1.00000
  Zn4 Zn 0.97060 0.26142 0.74972 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
  O1 O 0.59401 0.37809 0.74313 1.00000
  O2 O 0.83331 0.10658 0.06926 1.00000
  O3 O 0.82456 0.73026 0.43254 1.00000
  O4 O 0.32456 0.26974 0.06746 1.00000
  O5 O 0.33331 0.89342 0.43074 1.00000
  O6 O 0.09401 0.62191 0.75687 1.00000
  O7 O 0.90599 0.37809 0.24313 1.00000
  O8 O 0.66669 0.10658 0.56926 1.00000
  O9 O 0.67544 0.73026 0.93254 1.00000
  O10 O 0.16669 0.89342 0.93074 1.00000
  O11 O 0.17544 0.26974 0.56746 1.00000
  O12 O 0.40599 0.62191 0.25687 1.00000
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