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SrCa3Ho2(IrO6)2

Alexandria ALEX

Alex-ID: agm010835754 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
SrCa3Ho2(IrO6)2
Alex-ID
agm010835754
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
269.47
ų
Cell a
5.6925
Å
Cell b
5.8001
Å
Cell c
8.1636
Å
α angle
90.66
°
β angle
91.02
°
γ angle
90.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa3Ho2(IrO6)2
Sr
1.00 · 5.0%
Ca
3.00 · 15.0%
Ho
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
-2.7700
eV/atom
Corrected total energy
-149.4731
eV
Raw total energy
-141.0457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
6.4279
Total magnetisation
4.0722
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Sr2CaIrO6 CaIrO3 Ca3IrO6 Ho2O3

Computed at

2025-02-05 20:01:37

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: agm010835754).

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 agm010835754
data_agm010835754
_cell_length_a     5.69247
_cell_length_b     5.80012
_cell_length_c     8.16363
_cell_angle_alpha  90.66161
_cell_angle_beta   91.02343
_cell_angle_gamma  90.52151
_cell_volume       269.46583
_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 0.74749 0.75773 0.99196 1.00000
  Ca1 Ca 0.76339 0.72815 0.51073 1.00000
  Ca2 Ca 0.25865 0.23731 0.01691 1.00000
  Ca3 Ca 0.23564 0.27199 0.48751 1.00000
  Ho1 Ho 0.74470 0.24791 0.74797 1.00000
  Ho2 Ho 0.25561 0.75253 0.25226 1.00000
  Ir1 Ir 0.75423 0.24911 0.25201 1.00000
  Ir2 Ir 0.24505 0.75081 0.74751 1.00000
  O1 O 0.18673 0.68241 0.51179 1.00000
  O2 O 0.68922 0.19998 0.01261 1.00000
  O3 O 0.05431 0.07401 0.24766 1.00000
  O4 O 0.54072 0.57200 0.73858 1.00000
  O5 O 0.81336 0.31184 0.48888 1.00000
  O6 O 0.29432 0.82072 0.98591 1.00000
  O7 O 0.94768 0.92669 0.74378 1.00000
  O8 O 0.45631 0.42726 0.25548 1.00000
  O9 O 0.42077 0.03652 0.69119 1.00000
  O10 O 0.94058 0.52880 0.20676 1.00000
  O11 O 0.58208 0.95938 0.30277 1.00000
  O12 O 0.06915 0.46486 0.80772 1.00000
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