Navigation

HEAS Data Platform · Materials Science Database

Sr3CaSm2(IrO6)2

Alexandria ALEX

Alex-ID: agm010812062 · Space group: P1 (#1)

Basic Information

Formula
Sr3CaSm2(IrO6)2
Alex-ID
agm010812062
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
288.43
ų
Cell a
5.8207
Å
Cell b
5.9358
Å
Cell c
8.3513
Å
α angle
91.26
°
β angle
90.84
°
γ angle
90.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3CaSm2(IrO6)2
Sr
3.00 · 15.0%
Ca
1.00 · 5.0%
Sm
2.00 · 10.0%
Ir
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-2.7095
eV/atom
Corrected total energy
-147.9284
eV
Raw total energy
-139.5009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
6.1375
Total magnetisation
4.0613
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Sr2SmIrO6 Sr2CaIrO6 Sm5(IrO6)2 Sm2O3 Ir

Computed at

2024-12-19 12:30:43

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: agm010812062).

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 agm010812062
data_agm010812062
_cell_length_a     5.82068
_cell_length_b     5.93580
_cell_length_c     8.35131
_cell_angle_alpha  91.25868
_cell_angle_beta   90.84389
_cell_angle_gamma  90.50403
_cell_volume       288.42847
_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 0.75257 0.74037 0.50918 1.00000
  Sr2 Sr 0.25627 0.23079 0.00631 1.00000
  Sr3 Sr 0.24847 0.25987 0.49216 1.00000
  Ca1 Ca 0.73176 0.77586 0.98684 1.00000
  Sm1 Sm 0.75590 0.25264 0.75212 1.00000
  Sm2 Sm 0.24303 0.74703 0.24791 1.00000
  Ir1 Ir 0.74507 0.25038 0.24825 1.00000
  Ir2 Ir 0.25612 0.74937 0.75219 1.00000
  O1 O 0.20324 0.70001 0.51690 1.00000
  O2 O 0.69778 0.18016 0.01615 1.00000
  O3 O 0.03150 0.07066 0.24588 1.00000
  O4 O 0.54821 0.57505 0.75162 1.00000
  O5 O 0.79709 0.30747 0.48266 1.00000
  O6 O 0.31710 0.79932 0.98534 1.00000
  O7 O 0.96579 0.92652 0.76428 1.00000
  O8 O 0.45765 0.42806 0.25309 1.00000
  O9 O 0.43499 0.02717 0.70834 1.00000
  O10 O 0.91580 0.53189 0.19202 1.00000
  O11 O 0.56147 0.97748 0.29772 1.00000
  O12 O 0.08019 0.46987 0.79104 1.00000
Get direct link