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Sr4CdCu(IrO6)2

Alexandria ALEX

Alex-ID: agm011275966 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Sr4CdCu(IrO6)2
Alex-ID
agm011275966
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
269.82
ų
Cell a
5.7307
Å
Cell b
5.8276
Å
Cell c
8.0792
Å
α angle
90.04
°
β angle
90.06
°
γ angle
89.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4CdCu(IrO6)2
Sr
4.00 · 20.0%
Cd
1.00 · 5.0%
Cu
1.00 · 5.0%
Ir
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-2.0380
eV/atom
Corrected total energy
-129.8223
eV
Raw total energy
-121.3948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
10.5757
Total magnetisation
6.0471
μB

Additional Information

Prototype ID

ABC2D4E12_29_spg83

Decomposition

Sr3IrO6 Sr2Ir2O7 Sr2CdIrO6 Sr(CuO2)2 CuO

Computed at

2024-07-22 18:49:05.246110

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: agm011275966).

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 agm011275966
data_agm011275966
_cell_length_a     5.73071
_cell_length_b     5.82765
_cell_length_c     8.07922
_cell_angle_alpha  90.03721
_cell_angle_beta   90.06419
_cell_angle_gamma  89.85814
_cell_volume       269.81700
_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 0.00399 0.54194 0.75785 1.00000
  Sr2 Sr 0.49026 0.04764 0.75824 1.00000
  Sr3 Sr 0.99601 0.45806 0.24215 1.00000
  Sr4 Sr 0.50974 0.95236 0.24176 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.91799 0.97621 0.76747 1.00000
  O2 O 0.57172 0.47971 0.74001 1.00000
  O3 O 0.08201 0.02379 0.23253 1.00000
  O4 O 0.42828 0.52029 0.25999 1.00000
  O5 O 0.19987 0.27036 0.95739 1.00000
  O6 O 0.32880 0.78311 0.53956 1.00000
  O7 O 0.78371 0.67544 0.46218 1.00000
  O8 O 0.72860 0.20514 0.03721 1.00000
  O9 O 0.80013 0.72964 0.04261 1.00000
  O10 O 0.67120 0.21689 0.46044 1.00000
  O11 O 0.21629 0.32456 0.53782 1.00000
  O12 O 0.27140 0.79486 0.96279 1.00000
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