Sr5(CoO3)4
Alexandria ALEXAlex-ID: agm005269233 · Space group: P-3c1 (#165)
Basic Information
Formula
Sr5(CoO3)4
Alex-ID
agm005269233
Elements
3
Sites
126
Space group
P-3c1 (#165)
Crystal system
trigonal
Volume
1,611.39
ų
Cell a
9.6149
Å
Cell b
9.6149
Å
Cell c
20.1269
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr5(CoO3)4
Sr
30.00 · 23.8%
Co
24.00 · 19.0%
O
72.00 · 57.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.2449
eV/atom
Corrected total energy
-861.5027
eV
Raw total energy
-765.9618
eV
Electronic Structure
Indirect band gap
0.3816
eV
Direct band gap
0.3827
eV
DOS at Fermi level
2.6276
Total magnetisation
28.2449
μB
Additional Information
Prototype ID
A4B5C12_6_spg165
Decomposition
Sr5(CoO3)4
Computed at
2023-05-02 01:57:09.403284
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: agm005269233).
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 agm005269233
data_agm005269233
_cell_length_a 9.61495
_cell_length_b 9.61495
_cell_length_c 20.12693
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1611.39460
_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 0.65210 0.99469 0.35344 1.00000
Sr2 Sr 0.70035 0.67192 0.04835 1.00000
Sr3 Sr 0.35634 0.35634 0.75000 1.00000
Sr4 Sr 0.00531 0.34790 0.85344 1.00000
Sr5 Sr 0.35634 1.00000 0.25000 1.00000
Sr6 Sr 0.64366 0.64366 0.25000 1.00000
Sr7 Sr 0.70035 0.02843 0.54835 1.00000
Sr8 Sr 0.00531 0.65742 0.35344 1.00000
Sr9 Sr 0.97157 0.29965 0.04835 1.00000
Sr10 Sr 0.65742 0.65210 0.64656 1.00000
Sr11 Sr 0.29965 0.32808 0.95165 1.00000
Sr12 Sr 0.67192 0.70035 0.45165 1.00000
Sr13 Sr 0.34258 0.99469 0.85344 1.00000
Sr14 Sr 0.00000 0.64366 0.75000 1.00000
Sr15 Sr 0.32808 0.29965 0.54835 1.00000
Sr16 Sr 0.34790 0.00531 0.64656 1.00000
Sr17 Sr 0.29965 0.97157 0.45165 1.00000
Sr18 Sr 0.65742 0.00531 0.14656 1.00000
Sr19 Sr 0.99469 0.65210 0.14656 1.00000
Sr20 Sr 1.00000 0.35634 0.25000 1.00000
Sr21 Sr 0.67192 0.97157 0.95165 1.00000
Sr22 Sr 0.34790 0.34258 0.14656 1.00000
Sr23 Sr 0.34258 0.34790 0.35344 1.00000
Sr24 Sr 0.02843 0.32808 0.45165 1.00000
Sr25 Sr 0.65210 0.65742 0.85344 1.00000
Sr26 Sr 0.64366 0.00000 0.75000 1.00000
Sr27 Sr 0.32808 0.02843 0.04835 1.00000
Sr28 Sr 0.99469 0.34258 0.64656 1.00000
Sr29 Sr 0.02843 0.70035 0.95165 1.00000
Sr30 Sr 0.97157 0.67192 0.54835 1.00000
Co1 Co 0.66667 0.33333 0.58138 1.00000
Co2 Co 0.66667 0.33333 0.08138 1.00000
Co3 Co 0.66667 0.33333 0.45238 1.00000
Co4 Co 0.33333 0.66667 0.67523 1.00000
Co5 Co 0.00000 0.00000 0.00000 1.00000
Co6 Co 0.00000 0.00000 0.87537 1.00000
Co7 Co 0.00000 0.00000 0.62463 1.00000
Co8 Co 0.00000 0.00000 0.50000 1.00000
Co9 Co 0.66667 0.33333 0.20324 1.00000
Co10 Co 0.66667 0.33333 0.32477 1.00000
Co11 Co 0.00000 0.00000 0.25000 1.00000
Co12 Co 0.00000 0.00000 0.37537 1.00000
Co13 Co 0.66667 0.33333 0.70324 1.00000
Co14 Co 0.66667 0.33333 0.82477 1.00000
Co15 Co 0.33333 0.66667 0.54762 1.00000
Co16 Co 0.33333 0.66667 0.79676 1.00000
Co17 Co 0.33333 0.66667 0.17523 1.00000
Co18 Co 0.00000 0.00000 0.12463 1.00000
Co19 Co 0.33333 0.66667 0.04762 1.00000
Co20 Co 0.00000 0.00000 0.75000 1.00000
Co21 Co 0.33333 0.66667 0.41862 1.00000
Co22 Co 0.66667 0.33333 0.95238 1.00000
Co23 Co 0.33333 0.66667 0.29676 1.00000
Co24 Co 0.33333 0.66667 0.91862 1.00000
O1 O 0.48553 0.65912 0.97543 1.00000
O2 O 0.34088 0.82641 0.97543 1.00000
O3 O 0.65912 0.17359 0.02457 1.00000
O4 O 0.11642 0.16544 0.81298 1.00000
O5 O 0.33118 0.81916 0.35743 1.00000
O6 O 0.17912 0.66573 0.61779 1.00000
O7 O 0.82088 0.33427 0.38221 1.00000
O8 O 0.81947 0.49098 0.26354 1.00000
O9 O 0.48553 0.82641 0.47543 1.00000
O10 O 0.32849 0.81947 0.73646 1.00000
O11 O 0.16693 0.02306 0.93882 1.00000
O12 O 0.82641 0.34088 0.52457 1.00000
O13 O 0.81947 0.32849 0.76354 1.00000
O14 O 0.82641 0.48553 0.02457 1.00000
O15 O 0.51202 0.18084 0.14257 1.00000
O16 O 0.18053 0.67151 0.23646 1.00000
O17 O 0.81916 0.48798 0.64257 1.00000
O18 O 0.48798 0.81916 0.85743 1.00000
O19 O 0.95098 0.83456 0.68702 1.00000
O20 O 0.83456 0.95098 0.81298 1.00000
O21 O 0.49098 0.67151 0.73646 1.00000
O22 O 0.18084 0.51202 0.35743 1.00000
O23 O 0.51340 0.17912 0.38221 1.00000
O24 O 0.33427 0.82088 0.11779 1.00000
O25 O 0.50902 0.32849 0.26354 1.00000
O26 O 0.88358 0.04902 0.68702 1.00000
O27 O 0.04902 0.88358 0.81298 1.00000
O28 O 0.85613 0.83307 0.93882 1.00000
O29 O 0.04902 0.16544 0.31298 1.00000
O30 O 0.14387 0.16693 0.06118 1.00000
O31 O 0.67151 0.49098 0.76354 1.00000
O32 O 0.82088 0.48660 0.88221 1.00000
O33 O 0.66882 0.48798 0.14257 1.00000
O34 O 0.16544 0.04902 0.18702 1.00000
O35 O 0.85613 0.02306 0.43882 1.00000
O36 O 0.18053 0.50902 0.73646 1.00000
O37 O 0.48798 0.66882 0.35743 1.00000
O38 O 0.48660 0.82088 0.61779 1.00000
O39 O 0.50902 0.18053 0.76354 1.00000
O40 O 0.97694 0.14387 0.93882 1.00000
O41 O 0.88358 0.83456 0.18702 1.00000
O42 O 0.97694 0.83307 0.43882 1.00000
O43 O 0.34088 0.51447 0.47543 1.00000
O44 O 0.17912 0.51340 0.11779 1.00000
O45 O 0.02306 0.16693 0.56118 1.00000
O46 O 0.18084 0.66882 0.85743 1.00000
O47 O 0.83307 0.97694 0.06118 1.00000
O48 O 0.32849 0.50902 0.23646 1.00000
O49 O 0.14387 0.97694 0.56118 1.00000
O50 O 0.16544 0.11642 0.68702 1.00000
O51 O 0.95098 0.11642 0.18702 1.00000
O52 O 0.66882 0.18084 0.64257 1.00000
O53 O 0.51447 0.34088 0.02457 1.00000
O54 O 0.02306 0.85613 0.06118 1.00000
O55 O 0.33427 0.51340 0.61779 1.00000
O56 O 0.51447 0.17359 0.52457 1.00000
O57 O 0.83456 0.88358 0.31298 1.00000
O58 O 0.17359 0.65912 0.47543 1.00000
O59 O 0.11642 0.95098 0.31298 1.00000
O60 O 0.67151 0.18053 0.26354 1.00000
O61 O 0.33118 0.51202 0.85743 1.00000
O62 O 0.51202 0.33118 0.64257 1.00000
O63 O 0.48660 0.66573 0.11779 1.00000
O64 O 0.83307 0.85613 0.56118 1.00000
O65 O 0.49098 0.81947 0.23646 1.00000
O66 O 0.51340 0.33427 0.88221 1.00000
O67 O 0.17359 0.51447 0.97543 1.00000
O68 O 0.81916 0.33118 0.14257 1.00000
O69 O 0.16693 0.14387 0.43882 1.00000
O70 O 0.66573 0.17912 0.88221 1.00000
O71 O 0.66573 0.48660 0.38221 1.00000
O72 O 0.65912 0.48553 0.52457 1.00000
