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Sr2Sm2Cu2IrO10

Alexandria ALEX

Alex-ID: agm010469183 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sr2Sm2Cu2IrO10
Alex-ID
agm010469183
Elements
5
Sites
17
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
221.76
ų
Cell a
15.0485
Å
Cell b
15.0485
Å
Cell c
15.0485
Å
α angle
165.22
°
β angle
165.22
°
γ angle
20.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Sm2Cu2IrO10
Sr
2.00 · 11.8%
Sm
2.00 · 11.8%
Cu
2.00 · 11.8%
Ir
1.00 · 5.9%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
-2.3711
eV/atom
Corrected total energy
-119.8981
eV
Raw total energy
-112.8752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.2226
Total magnetisation
0.4667
μB

Additional Information

Prototype ID

AB2C2D2E10_52_spg139

Decomposition

Sm5(IrO6)2 Sr3IrO6 SrCuO2 Sm(CuO2)2

Computed at

2024-05-09 06:47:32.943200

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: agm010469183).

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 agm010469183
data_agm010469183
_cell_length_a     15.04847
_cell_length_b     15.04847
_cell_length_c     15.04847
_cell_angle_alpha  165.21974
_cell_angle_beta   165.21974
_cell_angle_gamma  20.96123
_cell_volume       221.75806
_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 0.41573 0.41573 0.00000 1.00000
  Sr2 Sr 0.58427 0.58427 0.00000 1.00000
  Sm1 Sm 0.70838 0.70838 0.00000 1.00000
  Sm2 Sm 0.29162 0.29162 0.00000 1.00000
  Cu1 Cu 0.85601 0.85601 0.00000 1.00000
  Cu2 Cu 0.14399 0.14399 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.93225 0.93225 0.00000 1.00000
  O2 O 0.06775 0.06775 0.00000 1.00000
  O3 O 0.35253 0.85253 0.50000 1.00000
  O4 O 0.85253 0.35253 0.50000 1.00000
  O5 O 0.64747 0.14747 0.50000 1.00000
  O6 O 0.14747 0.64747 0.50000 1.00000
  O7 O 0.25000 0.75000 0.50000 1.00000
  O8 O 0.75000 0.25000 0.50000 1.00000
  O9 O 0.50000 0.00000 0.50000 1.00000
  O10 O 0.00000 0.50000 0.50000 1.00000
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