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SrCr(IO3)6

Alexandria ALEX

Alex-ID: agm022322538 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
SrCr(IO3)6
Alex-ID
agm022322538
Elements
4
Sites
26
Space group
R3 (#146)
Crystal system
trigonal
Volume
410.93
ų
Cell a
7.4913
Å
Cell b
7.4913
Å
Cell c
7.4913
Å
α angle
96.74
°
β angle
96.74
°
γ angle
96.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCr(IO3)6
Sr
1.00 · 3.8%
Cr
1.00 · 3.8%
I
6.00 · 23.1%
O
18.00 · 69.2%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-1.1503
eV/atom
Corrected total energy
-139.7679
eV
Raw total energy
-125.1137
eV

Electronic Structure

Indirect band gap
0.8544
eV
Direct band gap
0.9067
eV
DOS at Fermi level
-0.2619
Total magnetisation
1.8876
μB

Additional Information

Prototype ID

ABC6D18_3_spg146

Decomposition

Sr(IO3)2 SrO12 Cr(IO3)3 I2O5

Computed at

2024-09-22 10:42:45.201082

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: agm022322538).

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 agm022322538
data_agm022322538
_cell_length_a     7.49127
_cell_length_b     7.49127
_cell_length_c     7.49127
_cell_angle_alpha  96.74002
_cell_angle_beta   96.74002
_cell_angle_gamma  96.74002
_cell_volume       410.93071
_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 0.68541 0.68541 0.68541 1.00000
  Cr1 Cr 0.01196 0.01196 0.01196 1.00000
  I1 I 0.63595 0.83369 0.20737 1.00000
  I2 I 0.20737 0.63595 0.83369 1.00000
  I3 I 0.83369 0.20737 0.63595 1.00000
  I4 I 0.36555 0.17111 0.78682 1.00000
  I5 I 0.78682 0.36555 0.17111 1.00000
  I6 I 0.17111 0.78682 0.36555 1.00000
  O1 O 0.81949 0.81832 0.05092 1.00000
  O2 O 0.05092 0.81949 0.81832 1.00000
  O3 O 0.81832 0.05092 0.81949 1.00000
  O4 O 0.17340 0.19549 0.93510 1.00000
  O5 O 0.93510 0.17340 0.19549 1.00000
  O6 O 0.19549 0.93510 0.17340 1.00000
  O7 O 0.57564 0.58845 0.16405 1.00000
  O8 O 0.16405 0.57564 0.58845 1.00000
  O9 O 0.58845 0.16405 0.57564 1.00000
  O10 O 0.42005 0.41856 0.79391 1.00000
  O11 O 0.79391 0.42005 0.41856 1.00000
  O12 O 0.41856 0.79391 0.42005 1.00000
  O13 O 0.79294 0.85795 0.42104 1.00000
  O14 O 0.42104 0.79294 0.85795 1.00000
  O15 O 0.85795 0.42104 0.79294 1.00000
  O16 O 0.20669 0.10959 0.58009 1.00000
  O17 O 0.58009 0.20669 0.10959 1.00000
  O18 O 0.10959 0.58009 0.20669 1.00000
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