SrO10
Alexandria ALEXAlex-ID: agm005272971 · Space group: P4/mcc (#124)
Basic Information
Formula
SrO10
Alex-ID
agm005272971
Elements
2
Sites
44
Space group
P4/mcc (#124)
Crystal system
tetragonal
Volume
554.26
ų
Cell a
6.9206
Å
Cell b
6.9206
Å
Cell c
11.5723
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SrO10
Sr
4.00 · 9.1%
O
40.00 · 90.9%
Energy & Stability
Energy above hull
0.4516
eV/atom
Formation energy
-0.6175
eV/atom
Corrected total energy
-232.2555
eV
Raw total energy
-204.1639
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8801
Total magnetisation
-3.5216
μB
Additional Information
Prototype ID
AB10_14_spg130
Decomposition
SrO10
Computed at
2024-10-06 14:35:01
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: agm005272971).
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 agm005272971
data_agm005272971
_cell_length_a 6.92064
_cell_length_b 6.92064
_cell_length_c 11.57233
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 554.26022
_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 0.50000 0.50000 0.75000 1.00000
Sr2 Sr 0.50000 0.50000 0.25000 1.00000
Sr3 Sr 0.00000 0.00000 0.25000 1.00000
Sr4 Sr 0.00000 0.00000 0.75000 1.00000
O1 O 0.00000 0.50000 0.62038 1.00000
O2 O 0.00000 0.50000 0.12038 1.00000
O3 O 0.50000 0.00000 0.37962 1.00000
O4 O 0.50000 0.00000 0.87962 1.00000
O5 O 0.00000 0.50000 0.87876 1.00000
O6 O 0.00000 0.50000 0.37876 1.00000
O7 O 0.50000 0.00000 0.12124 1.00000
O8 O 0.50000 0.00000 0.62124 1.00000
O9 O 0.74597 0.65701 0.60395 1.00000
O10 O 0.74597 0.34299 0.10395 1.00000
O11 O 0.75403 0.84299 0.39605 1.00000
O12 O 0.24597 0.84299 0.89605 1.00000
O13 O 0.25403 0.34299 0.60395 1.00000
O14 O 0.25403 0.65701 0.10395 1.00000
O15 O 0.24597 0.15701 0.39605 1.00000
O16 O 0.75403 0.15701 0.89605 1.00000
O17 O 0.65701 0.25403 0.39605 1.00000
O18 O 0.34299 0.25403 0.89605 1.00000
O19 O 0.15701 0.75403 0.60395 1.00000
O20 O 0.84299 0.75403 0.10395 1.00000
O21 O 0.34299 0.74597 0.39605 1.00000
O22 O 0.65701 0.74597 0.89605 1.00000
O23 O 0.84299 0.24597 0.60395 1.00000
O24 O 0.15701 0.24597 0.10395 1.00000
O25 O 0.74590 0.65780 0.39574 1.00000
O26 O 0.74590 0.34220 0.89574 1.00000
O27 O 0.75410 0.84220 0.60426 1.00000
O28 O 0.24590 0.84220 0.10426 1.00000
O29 O 0.25410 0.34220 0.39574 1.00000
O30 O 0.25410 0.65780 0.89574 1.00000
O31 O 0.24590 0.15780 0.60426 1.00000
O32 O 0.75410 0.15780 0.10426 1.00000
O33 O 0.65780 0.25410 0.60426 1.00000
O34 O 0.34220 0.25410 0.10426 1.00000
O35 O 0.15780 0.75410 0.39574 1.00000
O36 O 0.84220 0.75410 0.89574 1.00000
O37 O 0.34220 0.74590 0.60426 1.00000
O38 O 0.65780 0.74590 0.10426 1.00000
O39 O 0.84220 0.24590 0.39574 1.00000
O40 O 0.15780 0.24590 0.89574 1.00000
