Sr16Sb11
Alexandria ALEXAlex-ID: agm007751966 · Space group: P-42_1m (#113)
Basic Information
Formula
Sr16Sb11
Alex-ID
agm007751966
Elements
2
Sites
54
Space group
P-42_1m (#113)
Crystal system
tetragonal
Volume
2,018.24
ų
Cell a
12.9911
Å
Cell b
12.9911
Å
Cell c
11.9586
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr16Sb11
Sr
32.00 · 59.3%
Sb
22.00 · 40.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.0408
eV/atom
Corrected total energy
-200.9601
eV
Raw total energy
-200.9601
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
9.9690
Total magnetisation
0.0002
μB
Additional Information
Prototype ID
A11B16_0_spg18
Decomposition
Sr16Sb11
Computed at
2024-10-02 08:28:42.556257
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: agm007751966).
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 agm007751966
data_agm007751966
_cell_length_a 12.99113
_cell_length_b 12.99113
_cell_length_c 11.95857
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2018.24050
_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 0.00000 0.50000 0.64262 1.00000
Sr2 Sr 0.50000 0.00000 0.35738 1.00000
Sr3 Sr 0.12944 0.37056 0.99975 1.00000
Sr4 Sr 0.62944 0.12944 0.00025 1.00000
Sr5 Sr 0.87056 0.62944 0.99975 1.00000
Sr6 Sr 0.37056 0.87056 0.00025 1.00000
Sr7 Sr 0.29237 0.41126 0.49827 1.00000
Sr8 Sr 0.79237 0.08874 0.50173 1.00000
Sr9 Sr 0.70763 0.58874 0.49827 1.00000
Sr10 Sr 0.20763 0.91126 0.50173 1.00000
Sr11 Sr 0.58874 0.29237 0.50173 1.00000
Sr12 Sr 0.08874 0.20763 0.49827 1.00000
Sr13 Sr 0.41126 0.70763 0.50173 1.00000
Sr14 Sr 0.91126 0.79237 0.49827 1.00000
Sr15 Sr 0.00000 0.50000 0.29068 1.00000
Sr16 Sr 0.50000 0.00000 0.70932 1.00000
Sr17 Sr 0.42315 0.29188 0.79045 1.00000
Sr18 Sr 0.92315 0.20812 0.20955 1.00000
Sr19 Sr 0.57685 0.70812 0.79045 1.00000
Sr20 Sr 0.07685 0.79188 0.20955 1.00000
Sr21 Sr 0.70812 0.42315 0.20955 1.00000
Sr22 Sr 0.20812 0.07685 0.79045 1.00000
Sr23 Sr 0.29188 0.57685 0.20955 1.00000
Sr24 Sr 0.79188 0.92315 0.79045 1.00000
Sr25 Sr 0.07129 0.79801 0.81541 1.00000
Sr26 Sr 0.57129 0.70199 0.18459 1.00000
Sr27 Sr 0.92871 0.20199 0.81541 1.00000
Sr28 Sr 0.42871 0.29801 0.18459 1.00000
Sr29 Sr 0.20199 0.07129 0.18459 1.00000
Sr30 Sr 0.70199 0.42871 0.81541 1.00000
Sr31 Sr 0.79801 0.92871 0.18459 1.00000
Sr32 Sr 0.29801 0.57129 0.81541 1.00000
Sb1 Sb 0.00000 0.00000 0.64897 1.00000
Sb2 Sb 0.50000 0.50000 0.35103 1.00000
Sb3 Sb 0.00000 0.00000 0.35103 1.00000
Sb4 Sb 0.50000 0.50000 0.64897 1.00000
Sb5 Sb 0.35491 0.14509 0.53358 1.00000
Sb6 Sb 0.85491 0.35491 0.46642 1.00000
Sb7 Sb 0.64509 0.85491 0.53358 1.00000
Sb8 Sb 0.14509 0.64509 0.46642 1.00000
Sb9 Sb 0.37379 0.12621 0.98827 1.00000
Sb10 Sb 0.87379 0.37379 0.01173 1.00000
Sb11 Sb 0.62621 0.87379 0.98827 1.00000
Sb12 Sb 0.12621 0.62621 0.01173 1.00000
Sb13 Sb 0.16545 0.33455 0.73599 1.00000
Sb14 Sb 0.66545 0.16545 0.26401 1.00000
Sb15 Sb 0.83455 0.66545 0.73599 1.00000
Sb16 Sb 0.33455 0.83455 0.26401 1.00000
Sb17 Sb 0.17931 0.32069 0.26103 1.00000
Sb18 Sb 0.67931 0.17931 0.73897 1.00000
Sb19 Sb 0.82069 0.67931 0.26103 1.00000
Sb20 Sb 0.32069 0.82069 0.73897 1.00000
Sb21 Sb 0.00000 0.00000 0.00000 1.00000
Sb22 Sb 0.50000 0.50000 0.00000 1.00000
