Sr5(Sb11O19)2
Alexandria ALEXAlex-ID: agm005288113 · Space group: P2_1/c (#14)
Basic Information
Formula
Sr5(Sb11O19)2
Alex-ID
agm005288113
Elements
3
Sites
130
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,461.79
ų
Cell a
12.2460
Å
Cell b
11.9741
Å
Cell c
20.4728
Å
α angle
55.09
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr5(Sb11O19)2
Sr
10.00 · 7.7%
Sb
44.00 · 33.8%
O
76.00 · 58.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.0482
eV/atom
Corrected total energy
-841.3749
eV
Raw total energy
-788.0008
eV
Electronic Structure
Indirect band gap
2.6327
eV
Direct band gap
2.6387
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A5B22C38_0_spg14
Decomposition
Sr5(Sb11O19)2
Computed at
2023-05-03 17:04:32.178114
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: agm005288113).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005288113
data_agm005288113
_cell_length_a 12.24595
_cell_length_b 11.97413
_cell_length_c 20.47279
_cell_angle_alpha 55.08932
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2461.79249
_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 0.67921 0.17027 0.66639 1.00000
Sr2 Sr 0.82079 0.17027 0.16639 1.00000
Sr3 Sr 0.32079 0.82973 0.33361 1.00000
Sr4 Sr 0.17921 0.82973 0.83361 1.00000
Sr5 Sr 0.34696 0.14872 0.67067 1.00000
Sr6 Sr 0.15304 0.14872 0.17067 1.00000
Sr7 Sr 0.65304 0.85128 0.32933 1.00000
Sr8 Sr 0.84696 0.85128 0.82933 1.00000
Sr9 Sr 0.50000 0.50000 0.50000 1.00000
Sr10 Sr 0.00000 0.50000 0.00000 1.00000
Sb1 Sb 0.36142 0.46790 0.67573 1.00000
Sb2 Sb 0.13858 0.46790 0.17573 1.00000
Sb3 Sb 0.63858 0.53210 0.32427 1.00000
Sb4 Sb 0.86142 0.53210 0.82427 1.00000
Sb5 Sb 0.66233 0.49329 0.66081 1.00000
Sb6 Sb 0.83767 0.49329 0.16081 1.00000
Sb7 Sb 0.33767 0.50671 0.33919 1.00000
Sb8 Sb 0.16233 0.50671 0.83919 1.00000
Sb9 Sb 0.14703 0.14465 0.82814 1.00000
Sb10 Sb 0.35297 0.14465 0.32814 1.00000
Sb11 Sb 0.85297 0.85535 0.17186 1.00000
Sb12 Sb 0.64703 0.85535 0.67186 1.00000
Sb13 Sb 0.68070 0.84912 0.99642 1.00000
Sb14 Sb 0.81930 0.84912 0.49642 1.00000
Sb15 Sb 0.31930 0.15088 0.00358 1.00000
Sb16 Sb 0.18070 0.15088 0.50358 1.00000
Sb17 Sb 0.46617 0.49117 0.84337 1.00000
Sb18 Sb 0.03383 0.49117 0.34337 1.00000
Sb19 Sb 0.53383 0.50883 0.15663 1.00000
Sb20 Sb 0.96617 0.50883 0.65663 1.00000
Sb21 Sb 0.83004 0.17777 0.50598 1.00000
Sb22 Sb 0.66996 0.17777 0.00598 1.00000
Sb23 Sb 0.16996 0.82223 0.49402 1.00000
Sb24 Sb 0.33004 0.82223 0.99402 1.00000
Sb25 Sb 0.00670 0.83680 0.98454 1.00000
Sb26 Sb 0.49330 0.83680 0.48454 1.00000
Sb27 Sb 0.99330 0.16320 0.01546 1.00000
Sb28 Sb 0.50670 0.16320 0.51546 1.00000
Sb29 Sb 0.50919 0.19011 0.81452 1.00000
Sb30 Sb 0.99081 0.19011 0.31452 1.00000
Sb31 Sb 0.49081 0.80989 0.18548 1.00000
Sb32 Sb 0.00919 0.80989 0.68548 1.00000
Sb33 Sb 0.86820 0.19714 0.80503 1.00000
Sb34 Sb 0.63180 0.19714 0.30503 1.00000
Sb35 Sb 0.13180 0.80286 0.19497 1.00000
Sb36 Sb 0.36820 0.80286 0.69497 1.00000
Sb37 Sb 0.03280 0.14100 0.65629 1.00000
Sb38 Sb 0.46720 0.14100 0.15629 1.00000
Sb39 Sb 0.96720 0.85900 0.34371 1.00000
Sb40 Sb 0.53280 0.85900 0.84371 1.00000
Sb41 Sb 0.80243 0.50703 0.49479 1.00000
Sb42 Sb 0.69757 0.50703 0.99479 1.00000
Sb43 Sb 0.19757 0.49297 0.50521 1.00000
Sb44 Sb 0.30243 0.49297 0.00521 1.00000
O1 O 0.01967 0.93672 0.72447 1.00000
O2 O 0.48033 0.93672 0.22447 1.00000
O3 O 0.98033 0.06328 0.27553 1.00000
O4 O 0.51967 0.06328 0.77553 1.00000
O5 O 0.68365 0.45983 0.57461 1.00000
O6 O 0.81635 0.45983 0.07461 1.00000
O7 O 0.31635 0.54017 0.42539 1.00000
O8 O 0.18365 0.54017 0.92539 1.00000
O9 O 0.01508 0.29112 0.76091 1.00000
O10 O 0.48492 0.29112 0.26091 1.00000
O11 O 0.98492 0.70888 0.23909 1.00000
O12 O 0.51508 0.70888 0.73909 1.00000
O13 O 0.15506 0.09835 0.74904 1.00000
O14 O 0.34494 0.09835 0.24904 1.00000
O15 O 0.84494 0.90165 0.25096 1.00000
O16 O 0.65506 0.90165 0.75096 1.00000
O17 O 0.84872 0.10573 0.75212 1.00000
O18 O 0.65128 0.10573 0.25212 1.00000
O19 O 0.15128 0.89427 0.24788 1.00000
O20 O 0.34872 0.89427 0.74788 1.00000
O21 O 0.62933 0.29026 0.73580 1.00000
O22 O 0.87067 0.29026 0.23580 1.00000
O23 O 0.37067 0.70974 0.26420 1.00000
O24 O 0.12933 0.70974 0.76420 1.00000
O25 O 0.49735 0.53030 0.61306 1.00000
O26 O 0.00265 0.53030 0.11306 1.00000
O27 O 0.50265 0.46970 0.38694 1.00000
O28 O 0.99735 0.46970 0.88694 1.00000
O29 O 0.33005 0.60386 0.79974 1.00000
O30 O 0.16995 0.60386 0.29974 1.00000
O31 O 0.66995 0.39614 0.20026 1.00000
O32 O 0.83005 0.39614 0.70026 1.00000
O33 O 0.01061 0.76097 0.92203 1.00000
O34 O 0.48939 0.76097 0.42203 1.00000
O35 O 0.98939 0.23903 0.07797 1.00000
O36 O 0.51061 0.23903 0.57797 1.00000
O37 O 0.38139 0.26433 0.73968 1.00000
O38 O 0.11861 0.26433 0.23968 1.00000
O39 O 0.61861 0.73567 0.26032 1.00000
O40 O 0.88139 0.73567 0.76032 1.00000
O41 O 0.46922 0.42179 0.77579 1.00000
O42 O 0.03078 0.42179 0.27579 1.00000
O43 O 0.53078 0.57821 0.22421 1.00000
O44 O 0.96922 0.57821 0.72421 1.00000
O45 O 0.97114 0.11948 0.56091 1.00000
O46 O 0.52886 0.11948 0.06091 1.00000
O47 O 0.02886 0.88052 0.43909 1.00000
O48 O 0.47114 0.88052 0.93909 1.00000
O49 O 0.69102 0.57882 0.41016 1.00000
O50 O 0.80898 0.57882 0.91016 1.00000
O51 O 0.30898 0.42118 0.58984 1.00000
O52 O 0.19102 0.42118 0.08984 1.00000
O53 O 0.67570 0.84781 0.89937 1.00000
O54 O 0.82430 0.84781 0.39937 1.00000
O55 O 0.32430 0.15218 0.10063 1.00000
O56 O 0.17570 0.15218 0.60063 1.00000
O57 O 0.00722 0.03721 0.88536 1.00000
O58 O 0.49278 0.03721 0.38536 1.00000
O59 O 0.99278 0.96279 0.11464 1.00000
O60 O 0.50722 0.96279 0.61464 1.00000
O61 O 0.79565 0.31198 0.53249 1.00000
O62 O 0.70435 0.31198 0.03249 1.00000
O63 O 0.20435 0.68802 0.46751 1.00000
O64 O 0.29565 0.68802 0.96751 1.00000
O65 O 0.65326 0.65368 0.07582 1.00000
O66 O 0.84674 0.65368 0.57582 1.00000
O67 O 0.34674 0.34632 0.92418 1.00000
O68 O 0.15326 0.34632 0.42418 1.00000
O69 O 0.72683 0.05526 0.59199 1.00000
O70 O 0.77317 0.05526 0.09199 1.00000
O71 O 0.27317 0.94474 0.40801 1.00000
O72 O 0.22683 0.94474 0.90801 1.00000
O73 O 0.84377 0.82830 0.99343 1.00000
O74 O 0.65623 0.82830 0.49343 1.00000
O75 O 0.15623 0.17170 0.00657 1.00000
O76 O 0.34377 0.17170 0.50657 1.00000
