Sr13Ce8Co4Ru4O37
Alexandria ALEXAlex-ID: agm010689965 · Space group: I4/m (#87)
Basic Information
Formula
Sr13Ce8Co4Ru4O37
Alex-ID
agm010689965
Elements
5
Sites
66
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
971.18
ų
Cell a
13.3107
Å
Cell b
13.3107
Å
Cell c
13.3107
Å
α angle
92.67
°
β angle
92.67
°
γ angle
155.05
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr13Ce8Co4Ru4O37
Sr
13.00 · 19.7%
Ce
8.00 · 12.1%
Co
4.00 · 6.1%
Ru
4.00 · 6.1%
O
37.00 · 56.1%
Energy & Stability
Energy above hull
0.1142
eV/atom
Formation energy
-2.8616
eV/atom
Corrected total energy
-507.3522
eV
Raw total energy
-473.8715
eV
Electronic Structure
Indirect band gap
0.1510
eV
Direct band gap
0.1713
eV
DOS at Fermi level
14.4692
Total magnetisation
11.4086
μB
Additional Information
Prototype ID
A4B4C8D13E37_0_spg87
Decomposition
Sr2CeO4 Sr6Co(RuO6)2 CeO2 CoO Ru
Computed at
2024-07-05 01:53:57.171089
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: agm010689965).
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 agm010689965
data_agm010689965
_cell_length_a 13.31071
_cell_length_b 13.31071
_cell_length_c 13.31071
_cell_angle_alpha 92.67367
_cell_angle_beta 92.67367
_cell_angle_gamma 155.05391
_cell_volume 971.18393
_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 0.06701 0.19760 0.26461 1.00000
Sr2 Sr 0.60697 0.98845 0.59542 1.00000
Sr3 Sr 0.44277 0.63200 0.07477 1.00000
Sr4 Sr 0.01155 0.60697 0.61853 1.00000
Sr5 Sr 0.39303 0.01155 0.40458 1.00000
Sr6 Sr 0.55723 0.36800 0.92523 1.00000
Sr7 Sr 0.36800 0.44277 0.81077 1.00000
Sr8 Sr 0.63200 0.55723 0.18923 1.00000
Sr9 Sr 0.19760 0.93299 0.13058 1.00000
Sr10 Sr 0.98845 0.39303 0.38147 1.00000
Sr11 Sr 0.00000 0.00000 0.00000 1.00000
Sr12 Sr 0.80240 0.06701 0.86942 1.00000
Sr13 Sr 0.93299 0.80240 0.73539 1.00000
Ce1 Ce 0.23979 0.68499 0.92479 1.00000
Ce2 Ce 0.38676 0.81666 0.20342 1.00000
Ce3 Ce 0.18334 0.38676 0.57010 1.00000
Ce4 Ce 0.76021 0.31501 0.07521 1.00000
Ce5 Ce 0.31501 0.23979 0.55480 1.00000
Ce6 Ce 0.81666 0.61324 0.42990 1.00000
Ce7 Ce 0.61324 0.18334 0.79658 1.00000
Ce8 Ce 0.68499 0.76021 0.44520 1.00000
Co1 Co 0.90153 0.21800 0.11953 1.00000
Co2 Co 0.21800 0.09847 0.31646 1.00000
Co3 Co 0.09847 0.78200 0.88047 1.00000
Co4 Co 0.78200 0.90153 0.68354 1.00000
Ru1 Ru 0.79697 0.46029 0.25726 1.00000
Ru2 Ru 0.53971 0.79697 0.33667 1.00000
Ru3 Ru 0.46029 0.20303 0.66333 1.00000
Ru4 Ru 0.20303 0.53971 0.74274 1.00000
O1 O 0.31463 0.57811 0.89273 1.00000
O2 O 0.72816 0.02456 0.23348 1.00000
O3 O 0.51357 0.09614 0.60971 1.00000
O4 O 0.09614 0.48643 0.58257 1.00000
O5 O 0.35942 0.58119 0.44269 1.00000
O6 O 0.92888 0.52216 0.94762 1.00000
O7 O 0.50532 0.27184 0.29640 1.00000
O8 O 0.07112 0.47784 0.05238 1.00000
O9 O 0.48643 0.90386 0.39029 1.00000
O10 O 0.88266 0.93614 0.81881 1.00000
O11 O 0.52216 0.57453 0.59327 1.00000
O12 O 0.27184 0.97544 0.76652 1.00000
O13 O 0.13850 0.91672 0.55731 1.00000
O14 O 0.86150 0.08328 0.44269 1.00000
O15 O 0.90386 0.51357 0.41743 1.00000
O16 O 0.06386 0.88266 0.94652 1.00000
O17 O 0.08328 0.64058 0.22178 1.00000
O18 O 0.97544 0.20892 0.70360 1.00000
O19 O 0.01874 0.07112 0.59327 1.00000
O20 O 0.91672 0.35942 0.77822 1.00000
O21 O 0.49468 0.72816 0.70360 1.00000
O22 O 0.11734 0.06386 0.18119 1.00000
O23 O 0.58119 0.13850 0.22178 1.00000
O24 O 0.68537 0.42189 0.10727 1.00000
O25 O 0.42547 0.01874 0.94762 1.00000
O26 O 0.57811 0.68537 0.26348 1.00000
O27 O 0.41881 0.86150 0.77822 1.00000
O28 O 0.79108 0.49468 0.76652 1.00000
O29 O 0.20892 0.50532 0.23348 1.00000
O30 O 0.98126 0.92888 0.40673 1.00000
O31 O 0.57453 0.98126 0.05238 1.00000
O32 O 0.50000 0.50000 0.00000 1.00000
O33 O 0.64058 0.41881 0.55731 1.00000
O34 O 0.02456 0.79108 0.29640 1.00000
O35 O 0.93614 0.11734 0.05348 1.00000
O36 O 0.47784 0.42547 0.40673 1.00000
O37 O 0.42189 0.31463 0.73652 1.00000
