Sr12In3Co5O24
Alexandria ALEXAlex-ID: agm017199524 · Space group: C2 (#5)
Basic Information
Formula
Sr12In3Co5O24
Alex-ID
agm017199524
Elements
4
Sites
44
Space group
C2 (#5)
Crystal system
monoclinic
Volume
605.15
ų
Cell a
6.6716
Å
Cell b
6.6716
Å
Cell c
13.6325
Å
α angle
87.87
°
β angle
92.13
°
γ angle
87.14
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr12In3Co5O24
Sr
12.00 · 27.3%
In
3.00 · 6.8%
Co
5.00 · 11.4%
O
24.00 · 54.5%
Energy & Stability
Energy above hull
0.0179
eV/atom
Formation energy
-2.4528
eV/atom
Corrected total energy
-291.1239
eV
Raw total energy
-264.8989
eV
Electronic Structure
Indirect band gap
0.9646
eV
Direct band gap
0.9927
eV
DOS at Fermi level
-0.0671
Total magnetisation
7.9867
μB
Additional Information
Prototype ID
A3B5C12D24_0_spg5
Decomposition
Sr3InCoO6 Sr3(CoO3)2
Computed at
2025-02-02 14:33:40
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: agm017199524).
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 agm017199524
data_agm017199524
_cell_length_a 6.67161
_cell_length_b 6.67161
_cell_length_c 13.63253
_cell_angle_alpha 87.87057
_cell_angle_beta 92.12943
_cell_angle_gamma 87.14352
_cell_volume 605.15381
_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 0.88846 0.88846 0.00000 1.00000
Sr2 Sr 0.87886 0.87886 0.50000 1.00000
Sr3 Sr 0.61545 0.25302 0.81267 1.00000
Sr4 Sr 0.61799 0.24774 0.31824 1.00000
Sr5 Sr 0.24774 0.61799 0.68176 1.00000
Sr6 Sr 0.25302 0.61545 0.18733 1.00000
Sr7 Sr 0.38391 0.75099 0.93421 1.00000
Sr8 Sr 0.37937 0.74774 0.43547 1.00000
Sr9 Sr 0.75099 0.38391 0.06579 1.00000
Sr10 Sr 0.74774 0.37937 0.56453 1.00000
Sr11 Sr 0.12024 0.11747 0.74967 1.00000
Sr12 Sr 0.11747 0.12024 0.25033 1.00000
In1 In 0.24793 0.24793 0.50000 1.00000
In2 In 0.75259 0.74438 0.74845 1.00000
In3 In 0.74438 0.75259 0.25155 1.00000
Co1 Co 0.01046 0.49597 0.87680 1.00000
Co2 Co 0.99718 0.49923 0.37444 1.00000
Co3 Co 0.49597 0.01046 0.12320 1.00000
Co4 Co 0.49923 0.99718 0.62556 1.00000
Co5 Co 0.25069 0.25069 0.00000 1.00000
O1 O 0.97998 0.21685 0.92111 1.00000
O2 O 0.95766 0.21688 0.41785 1.00000
O3 O 0.28100 0.41933 0.85307 1.00000
O4 O 0.27956 0.40857 0.35304 1.00000
O5 O 0.11553 0.51661 0.02697 1.00000
O6 O 0.08704 0.54122 0.51239 1.00000
O7 O 0.45964 0.90625 0.76429 1.00000
O8 O 0.45638 0.90754 0.27436 1.00000
O9 O 0.58447 0.73013 0.10085 1.00000
O10 O 0.58560 0.71741 0.60318 1.00000
O11 O 0.78177 0.03596 0.66923 1.00000
O12 O 0.78007 0.04304 0.16547 1.00000
O13 O 0.04304 0.78007 0.83453 1.00000
O14 O 0.03596 0.78177 0.33077 1.00000
O15 O 0.73013 0.58447 0.89915 1.00000
O16 O 0.71741 0.58560 0.39682 1.00000
O17 O 0.90754 0.45638 0.72564 1.00000
O18 O 0.90625 0.45964 0.23571 1.00000
O19 O 0.51661 0.11553 0.97303 1.00000
O20 O 0.54122 0.08704 0.48761 1.00000
O21 O 0.40857 0.27956 0.64696 1.00000
O22 O 0.41933 0.28100 0.14693 1.00000
O23 O 0.21685 0.97998 0.07889 1.00000
O24 O 0.21688 0.95766 0.58215 1.00000
