Sr6Ca2Ir(PtO6)3

Alexandria ALEX

Alex-ID: agm010932377 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Sr6Ca2Ir(PtO6)3

Alex-ID

agm010932377

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

437.88

Å³

Cell a

5.8375

Cell b

5.8333

Cell c

14.7364

α angle

93.61

β angle

92.16

γ angle

118.72

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr6Ca2Ir(PtO6)3

6.00 · 20.0%

2.00 · 6.7%

1.00 · 3.3%

3.00 · 10.0%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0304

eV/atom

Formation energy

-2.2576

eV/atom

Corrected total energy

-198.2434

Raw total energy

-185.6022

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0105

DOS at Fermi level

18.0207

Total magnetisation

1.6071

μB

Additional Information

Prototype ID

AB2C3D6E18_12_spg1

Decomposition

Sr4Pt6O19 Sr3CaPtO6 Sr2CaIrO6 SrO4 Ca2Pt3O8

Computed at

2024-12-10 06:47:46

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: agm010932377).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010932377
data_agm010932377
_cell_length_a     5.83752
_cell_length_b     5.83335
_cell_length_c     14.73641
_cell_angle_alpha  93.61475
_cell_angle_beta   92.15558
_cell_angle_gamma  118.71899
_cell_volume       437.87997
_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 0.01333 0.00303 0.60015 1.00000
  Sr2 Sr 0.32591 0.65715 0.41895 1.00000
  Sr3 Sr 0.35522 0.66922 0.08525 1.00000
  Sr4 Sr 0.00818 0.99826 0.91342 1.00000
  Sr5 Sr 0.65166 0.36331 0.75685 1.00000
  Sr6 Sr 0.71987 0.32201 0.24372 1.00000
  Ca1 Ca 0.65471 0.33707 0.50157 1.00000
  Ca2 Ca 0.67868 0.32886 0.00086 1.00000
  Ir1 Ir 0.95176 0.94995 0.34190 1.00000
  Pt1 Pt 0.35718 0.71908 0.65711 1.00000
  Pt2 Pt 0.29526 0.62593 0.84003 1.00000
  Pt3 Pt 0.05534 0.03278 0.16161 1.00000
  O1 O 0.75021 0.60720 0.38265 1.00000
  O2 O 0.74754 0.08144 0.40203 1.00000
  O3 O 0.21287 0.06955 0.44111 1.00000
  O4 O 0.51931 0.07461 0.61393 1.00000
  O5 O 0.56024 0.62709 0.57064 1.00000
  O6 O 0.07024 0.58752 0.55831 1.00000
  O7 O 0.41538 0.90007 0.94233 1.00000
  O8 O 0.43774 0.43196 0.90744 1.00000
  O9 O 0.95350 0.41004 0.88864 1.00000
  O10 O 0.93446 0.75898 0.05850 1.00000
  O11 O 0.94414 0.24124 0.08884 1.00000
  O12 O 0.40644 0.22657 0.11509 1.00000
  O13 O 0.20102 0.37888 0.72171 1.00000
  O14 O 0.15442 0.80858 0.75486 1.00000
  O15 O 0.62372 0.82433 0.77009 1.00000
  O16 O 0.14698 0.28407 0.28069 1.00000
  O17 O 0.14306 0.82491 0.25701 1.00000
  O18 O 0.71163 0.85630 0.22467 1.00000

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