Sr13Ca3(Ir2O9)4

Alexandria ALEX

Alex-ID: agm010949504 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Sr13Ca3(Ir2O9)4

Alex-ID

agm010949504

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

873.51

Å³

Cell a

5.8447

Cell b

5.8689

Cell c

29.3559

α angle

92.76

β angle

88.94

γ angle

119.72

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr13Ca3(Ir2O9)4

13.00 · 21.7%

3.00 · 5.0%

8.00 · 13.3%

36.00 · 60.0%

Energy & Stability

Energy above hull

0.0194

eV/atom

Formation energy

-2.3486

eV/atom

Corrected total energy

-418.2709

Raw total energy

-392.9884

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0095

DOS at Fermi level

35.9628

Total magnetisation

7.2606

μB

Additional Information

Prototype ID

A3B8C13D36_1_spg2

Decomposition

Sr3IrO6 SrIrO3 Sr2CaIrO6

Computed at

2025-01-08 06:16:43.284802

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: agm010949504).

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 agm010949504
data_agm010949504
_cell_length_a     5.84472
_cell_length_b     5.86889
_cell_length_c     29.35589
_cell_angle_alpha  92.76259
_cell_angle_beta   88.94446
_cell_angle_gamma  119.71572
_cell_volume       873.51112
_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 0.66640 0.31305 0.93295 1.00000
  Sr2 Sr 0.65339 0.31046 0.45964 1.00000
  Sr3 Sr 0.35863 0.68142 0.20870 1.00000
  Sr4 Sr 0.30323 0.60607 0.70341 1.00000
  Sr5 Sr 0.33360 0.68695 0.06705 1.00000
  Sr6 Sr 0.34661 0.68954 0.54036 1.00000
  Sr7 Sr 0.64137 0.31858 0.79130 1.00000
  Sr8 Sr 0.69677 0.39393 0.29659 1.00000
  Sr9 Sr 0.98397 0.97157 0.87123 1.00000
  Sr10 Sr 0.00413 0.01207 0.37624 1.00000
  Sr11 Sr 0.01603 0.02843 0.12877 1.00000
  Sr12 Sr 0.99587 0.98793 0.62376 1.00000
  Sr13 Sr 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.03094 0.04341 0.25451 1.00000
  Ca3 Ca 0.96906 0.95659 0.74549 1.00000
  Ir1 Ir 0.67307 0.36254 0.08918 1.00000
  Ir2 Ir 0.67468 0.35389 0.58029 1.00000
  Ir3 Ir 0.30962 0.64958 0.82512 1.00000
  Ir4 Ir 0.36464 0.72194 0.33449 1.00000
  Ir5 Ir 0.32693 0.63746 0.91082 1.00000
  Ir6 Ir 0.32532 0.64611 0.41971 1.00000
  Ir7 Ir 0.69038 0.35042 0.17488 1.00000
  Ir8 Ir 0.63536 0.27806 0.66551 1.00000
  O1 O 0.99633 0.58620 0.13195 1.00000
  O2 O 0.95927 0.53050 0.62969 1.00000
  O3 O 0.58784 0.04294 0.12782 1.00000
  O4 O 0.55646 0.01142 0.61193 1.00000
  O5 O 0.46016 0.45503 0.13712 1.00000
  O6 O 0.44046 0.41491 0.62781 1.00000
  O7 O 0.00367 0.41380 0.86805 1.00000
  O8 O 0.04073 0.46950 0.37031 1.00000
  O9 O 0.41216 0.95706 0.87218 1.00000
  O10 O 0.44354 0.98858 0.38807 1.00000
  O11 O 0.53984 0.54497 0.86288 1.00000
  O12 O 0.55954 0.58509 0.37219 1.00000
  O13 O 0.65180 0.86722 0.94404 1.00000
  O14 O 0.61186 0.82920 0.46376 1.00000
  O15 O 0.24724 0.32242 0.94230 1.00000
  O16 O 0.21325 0.30936 0.44710 1.00000
  O17 O 0.11054 0.71872 0.95099 1.00000
  O18 O 0.10119 0.71415 0.46109 1.00000
  O19 O 0.39849 0.12807 0.21318 1.00000
  O20 O 0.31393 0.03633 0.69699 1.00000
  O21 O 0.78748 0.64453 0.21819 1.00000
  O22 O 0.71238 0.54174 0.71402 1.00000
  O23 O 0.92040 0.24709 0.20364 1.00000
  O24 O 0.84676 0.15182 0.69487 1.00000
  O25 O 0.34820 0.13278 0.05596 1.00000
  O26 O 0.38814 0.17080 0.53624 1.00000
  O27 O 0.75276 0.67758 0.05770 1.00000
  O28 O 0.78675 0.69064 0.55290 1.00000
  O29 O 0.88946 0.28128 0.04901 1.00000
  O30 O 0.89881 0.28585 0.53891 1.00000
  O31 O 0.60151 0.87193 0.78682 1.00000
  O32 O 0.68607 0.96367 0.30301 1.00000
  O33 O 0.21252 0.35547 0.78181 1.00000
  O34 O 0.28762 0.45826 0.28598 1.00000
  O35 O 0.07960 0.75291 0.79636 1.00000
  O36 O 0.15324 0.84818 0.30513 1.00000

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