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SrSmCdIrO6

Alexandria ALEX

Alex-ID: agm011607489 · Space group: Pc (#7)

Basic Information

Formula
SrSmCdIrO6
Alex-ID
agm011607489
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
274.61
ų
Cell a
5.9819
Å
Cell b
5.6495
Å
Cell c
9.9084
Å
α angle
55.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSmCdIrO6
Sr
2.00 · 10.0%
Sm
2.00 · 10.0%
Cd
2.00 · 10.0%
Ir
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-2.3306
eV/atom
Corrected total energy
-138.5051
eV
Raw total energy
-130.0777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0273
eV
DOS at Fermi level
9.4262
Total magnetisation
4.0544
μB

Additional Information

Prototype ID

ABCDE6_32_spg7

Decomposition

Sr2Ir2O7 Sm5(IrO6)2 Sr2CdIrO6 Sr3CdIrO6 CdO

Computed at

2024-04-10 07:03:14.090059

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: agm011607489).

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 agm011607489
data_agm011607489
_cell_length_a     5.98186
_cell_length_b     5.64950
_cell_length_c     9.90843
_cell_angle_alpha  55.09353
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.60659
_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 0.80587 0.73663 0.74946 1.00000
  Sr2 Sr 0.19413 0.73663 0.24946 1.00000
  Sm1 Sm 0.68082 0.27774 0.24728 1.00000
  Sm2 Sm 0.31918 0.27774 0.74728 1.00000
  Cd1 Cd 0.23955 0.50514 0.99771 1.00000
  Cd2 Cd 0.76045 0.50514 0.49771 1.00000
  Ir1 Ir 0.24869 0.00040 0.50008 1.00000
  Ir2 Ir 0.75131 0.00040 0.00008 1.00000
  O1 O 0.95960 0.22543 0.43268 1.00000
  O2 O 0.04040 0.22543 0.93268 1.00000
  O3 O 0.51600 0.74209 0.56836 1.00000
  O4 O 0.48400 0.74209 0.06836 1.00000
  O5 O 0.07872 0.65029 0.55690 1.00000
  O6 O 0.92128 0.65029 0.05690 1.00000
  O7 O 0.44434 0.32581 0.45019 1.00000
  O8 O 0.55566 0.32581 0.95019 1.00000
  O9 O 0.20948 0.90316 0.72857 1.00000
  O10 O 0.79052 0.90316 0.22857 1.00000
  O11 O 0.30586 0.13331 0.26877 1.00000
  O12 O 0.69414 0.13331 0.76877 1.00000
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