Sr9Mn5Co2O21
Alexandria ALEXAlex-ID: agm005285026 · Space group: R-3c (#167)
Basic Information
Formula
Sr9Mn5Co2O21
Alex-ID
agm005285026
Elements
4
Sites
74
Space group
R-3c (#167)
Crystal system
trigonal
Volume
993.89
ų
Cell a
9.7283
Å
Cell b
9.7283
Å
Cell c
13.3641
Å
α angle
68.66
°
β angle
68.66
°
γ angle
60.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr9Mn5Co2O21
Sr
18.00 · 24.3%
Mn
10.00 · 13.5%
Co
4.00 · 5.4%
O
42.00 · 56.8%
Energy & Stability
Energy above hull
0.0282
eV/atom
Formation energy
-2.4963
eV/atom
Corrected total energy
-543.5742
eV
Raw total energy
-489.7735
eV
Electronic Structure
Indirect band gap
0.0065
eV
Direct band gap
0.0065
eV
DOS at Fermi level
27.1591
Total magnetisation
41.9901
μB
Additional Information
Prototype ID
A2B5C9D21_0_spg167
Decomposition
Sr7Mn4O15 Sr2Mn2O5 Sr16Mn8O29 Co3O4
Computed at
2024-10-13 13:00:51
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: agm005285026).
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 agm005285026
data_agm005285026
_cell_length_a 9.72826
_cell_length_b 9.72826
_cell_length_c 13.36411
_cell_angle_alpha 68.65582
_cell_angle_beta 68.65582
_cell_angle_gamma 60.00000
_cell_volume 993.88842
_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 0.92969 0.57031 0.25000 1.00000
Sr2 Sr 0.57031 0.25000 0.25000 1.00000
Sr3 Sr 0.25000 0.92969 0.25000 1.00000
Sr4 Sr 0.42969 0.75000 0.75000 1.00000
Sr5 Sr 0.75000 0.07031 0.75000 1.00000
Sr6 Sr 0.07031 0.42969 0.75000 1.00000
Sr7 Sr 0.99499 0.28442 0.08427 1.00000
Sr8 Sr 0.28442 0.63632 0.08427 1.00000
Sr9 Sr 0.63632 0.99499 0.08427 1.00000
Sr10 Sr 0.49499 0.13632 0.58427 1.00000
Sr11 Sr 0.13632 0.78442 0.58427 1.00000
Sr12 Sr 0.78442 0.49499 0.58427 1.00000
Sr13 Sr 0.00501 0.71558 0.91573 1.00000
Sr14 Sr 0.71558 0.36368 0.91573 1.00000
Sr15 Sr 0.36368 0.00501 0.91573 1.00000
Sr16 Sr 0.50501 0.86368 0.41573 1.00000
Sr17 Sr 0.86368 0.21558 0.41573 1.00000
Sr18 Sr 0.21558 0.50501 0.41573 1.00000
Mn1 Mn 0.71413 0.71413 0.85762 1.00000
Mn2 Mn 0.21413 0.21413 0.35762 1.00000
Mn3 Mn 0.28587 0.28587 0.14238 1.00000
Mn4 Mn 0.78587 0.78587 0.64238 1.00000
Mn5 Mn 0.57081 0.57081 0.28756 1.00000
Mn6 Mn 0.07081 0.07081 0.78756 1.00000
Mn7 Mn 0.42919 0.42919 0.71244 1.00000
Mn8 Mn 0.92919 0.92919 0.21244 1.00000
Mn9 Mn 0.50000 0.50000 0.50000 1.00000
Mn10 Mn 0.00000 0.00000 0.00000 1.00000
Co1 Co 0.85800 0.85800 0.42599 1.00000
Co2 Co 0.35800 0.35800 0.92599 1.00000
Co3 Co 0.14200 0.14200 0.57401 1.00000
Co4 Co 0.64200 0.64200 0.07401 1.00000
O1 O 0.77009 0.46019 0.20022 1.00000
O2 O 0.46019 0.56950 0.20022 1.00000
O3 O 0.56950 0.77009 0.20022 1.00000
O4 O 0.27009 0.06950 0.70022 1.00000
O5 O 0.06950 0.96019 0.70022 1.00000
O6 O 0.96019 0.27009 0.70022 1.00000
O7 O 0.22991 0.53981 0.79978 1.00000
O8 O 0.53981 0.43050 0.79978 1.00000
O9 O 0.43050 0.22991 0.79978 1.00000
O10 O 0.72991 0.93050 0.29978 1.00000
O11 O 0.93050 0.03981 0.29978 1.00000
O12 O 0.03981 0.72991 0.29978 1.00000
O13 O 0.40172 0.09828 0.25000 1.00000
O14 O 0.09828 0.25000 0.25000 1.00000
O15 O 0.25000 0.40172 0.25000 1.00000
O16 O 0.90172 0.75000 0.75000 1.00000
O17 O 0.75000 0.59828 0.75000 1.00000
O18 O 0.59828 0.90172 0.75000 1.00000
O19 O 0.97548 0.65313 0.55283 1.00000
O20 O 0.65313 0.81855 0.55283 1.00000
O21 O 0.81855 0.97548 0.55283 1.00000
O22 O 0.47548 0.31855 0.05283 1.00000
O23 O 0.31855 0.15313 0.05283 1.00000
O24 O 0.15313 0.47548 0.05283 1.00000
O25 O 0.02452 0.34687 0.44717 1.00000
O26 O 0.34687 0.18145 0.44717 1.00000
O27 O 0.18145 0.02452 0.44717 1.00000
O28 O 0.52452 0.68145 0.94717 1.00000
O29 O 0.68145 0.84687 0.94717 1.00000
O30 O 0.84687 0.52452 0.94717 1.00000
O31 O 0.55543 0.36772 0.40057 1.00000
O32 O 0.36772 0.67629 0.40057 1.00000
O33 O 0.67629 0.55543 0.40057 1.00000
O34 O 0.05543 0.17629 0.90057 1.00000
O35 O 0.17629 0.86772 0.90057 1.00000
O36 O 0.86772 0.05543 0.90057 1.00000
O37 O 0.44457 0.63228 0.59943 1.00000
O38 O 0.63228 0.32371 0.59943 1.00000
O39 O 0.32371 0.44457 0.59943 1.00000
O40 O 0.94457 0.82371 0.09943 1.00000
O41 O 0.82371 0.13228 0.09943 1.00000
O42 O 0.13228 0.94457 0.09943 1.00000
