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SrCo(IO3)4

Alexandria ALEX

Alex-ID: agm022014732 · Space group: P1 (#1)

Basic Information

Formula
SrCo(IO3)4
Alex-ID
agm022014732
Elements
4
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
314.27
ų
Cell a
6.0648
Å
Cell b
7.1631
Å
Cell c
8.1490
Å
α angle
101.44
°
β angle
97.80
°
γ angle
111.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCo(IO3)4
Sr
1.00 · 5.6%
Co
1.00 · 5.6%
I
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
-1.2198
eV/atom
Corrected total energy
-96.4684
eV
Raw total energy
-86.1669
eV

Electronic Structure

Indirect band gap
2.7128
eV
Direct band gap
2.7608
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0131
μB

Additional Information

Prototype ID

ABC4D12_147_spg1

Decomposition

Sr(IO3)2 Co(IO3)2

Computed at

2024-12-11 06:21:25

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: agm022014732).

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 agm022014732
data_agm022014732
_cell_length_a     6.06484
_cell_length_b     7.16311
_cell_length_c     8.14901
_cell_angle_alpha  101.43911
_cell_angle_beta   97.80187
_cell_angle_gamma  111.51014
_cell_volume       314.27011
_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 0.37727 0.34399 0.97609 1.00000
  Co1 Co 0.58225 0.37823 0.44575 1.00000
  I1 I 0.62492 0.96963 0.17014 1.00000
  I2 I 0.70384 0.08342 0.70673 1.00000
  I3 I 0.97339 0.70779 0.83340 1.00000
  I4 I 0.18185 0.62778 0.36093 1.00000
  O1 O 0.43637 0.11700 0.21749 1.00000
  O2 O 0.66548 0.90156 0.37524 1.00000
  O3 O 0.37084 0.72134 0.04925 1.00000
  O4 O 0.50325 0.19239 0.60622 1.00000
  O5 O 0.59274 0.10513 0.90696 1.00000
  O6 O 0.98740 0.32341 0.77208 1.00000
  O7 O 0.72400 0.63181 0.64281 1.00000
  O8 O 0.01988 0.98462 0.88614 1.00000
  O9 O 0.79838 0.62982 0.99253 1.00000
  O10 O 0.87479 0.42272 0.33129 1.00000
  O11 O 0.27934 0.71831 0.59337 1.00000
  O12 O 0.32536 0.44330 0.29954 1.00000
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