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Sm4IrO10

Alexandria ALEX

Alex-ID: agm005994528 · Space group: I4/m (#87)

Basic Information

Formula
Sm4IrO10
Alex-ID
agm005994528
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
199.17
ų
Cell a
5.4852
Å
Cell b
6.6206
Å
Cell c
6.6206
Å
α angle
80.12
°
β angle
65.53
°
γ angle
65.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4IrO10
Sm
4.00 · 26.7%
Ir
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.2101
eV/atom
Formation energy
-2.7331
eV/atom
Corrected total energy
-118.3338
eV
Raw total energy
-111.3109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
10.5194
Total magnetisation
3.0725
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

SmIrO4 SmO2

Computed at

2023-08-08 10:34:56.387466

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: agm005994528).

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 agm005994528
data_agm005994528
_cell_length_a     5.48522
_cell_length_b     6.62063
_cell_length_c     6.62063
_cell_angle_alpha  80.11886
_cell_angle_beta   65.52777
_cell_angle_gamma  65.52777
_cell_volume       199.17272
_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
  Sm1 Sm 0.40160 0.79482 0.40198 1.00000
  Sm2 Sm 0.80358 0.59802 0.79482 1.00000
  Sm3 Sm 0.19642 0.40198 0.20518 1.00000
  Sm4 Sm 0.59840 0.20518 0.59802 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.68416 0.27186 0.91769 1.00000
  O3 O 0.04398 0.08231 0.27186 1.00000
  O4 O 0.39815 0.91769 0.72814 1.00000
  O5 O 0.87371 0.72814 0.08231 1.00000
  O6 O 0.31584 0.72814 0.08231 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.12629 0.27186 0.91769 1.00000
  O9 O 0.60185 0.08231 0.27186 1.00000
  O10 O 0.95602 0.91769 0.72814 1.00000
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