Sn17Os4
Alexandria ALEXAlex-ID: agm006236478 · Space group: Pbcm (#57)
Basic Information
Formula
Sn17Os4
Alex-ID
agm006236478
Elements
2
Sites
84
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
1,989.05
ų
Cell a
7.0625
Å
Cell b
14.4889
Å
Cell c
19.4378
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sn17Os4
Sn
68.00 · 81.0%
Os
16.00 · 19.0%
Energy & Stability
Energy above hull
0.0208
eV/atom
Formation energy
0.0208
eV/atom
Corrected total energy
-450.1203
eV
Raw total energy
-450.1203
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
19.5461
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A4B17_2_spg57
Decomposition
Os Sn
Computed at
2024-10-21 03:26:38
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: agm006236478).
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 agm006236478
data_agm006236478
_cell_length_a 7.06255
_cell_length_b 14.48892
_cell_length_c 19.43782
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1989.04610
_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
Sn1 Sn 0.55803 0.09903 0.00267 1.00000
Sn2 Sn 0.44197 0.90097 0.99733 1.00000
Sn3 Sn 0.44197 0.90097 0.50267 1.00000
Sn4 Sn 0.44197 0.59903 0.49733 1.00000
Sn5 Sn 0.55803 0.09903 0.49733 1.00000
Sn6 Sn 0.55803 0.40097 0.50267 1.00000
Sn7 Sn 0.55803 0.40097 0.99733 1.00000
Sn8 Sn 0.44197 0.59903 0.00267 1.00000
Sn9 Sn 0.13643 0.06079 0.07237 1.00000
Sn10 Sn 0.86357 0.93921 0.92763 1.00000
Sn11 Sn 0.86357 0.93921 0.57237 1.00000
Sn12 Sn 0.86357 0.56079 0.42763 1.00000
Sn13 Sn 0.13643 0.06079 0.42763 1.00000
Sn14 Sn 0.13643 0.43921 0.57237 1.00000
Sn15 Sn 0.13643 0.43921 0.92763 1.00000
Sn16 Sn 0.86357 0.56079 0.07237 1.00000
Sn17 Sn 0.20899 0.61357 0.17147 1.00000
Sn18 Sn 0.79101 0.38643 0.82853 1.00000
Sn19 Sn 0.79101 0.38643 0.67147 1.00000
Sn20 Sn 0.79101 0.11357 0.32853 1.00000
Sn21 Sn 0.20899 0.61357 0.32853 1.00000
Sn22 Sn 0.20899 0.88643 0.67147 1.00000
Sn23 Sn 0.20899 0.88643 0.82853 1.00000
Sn24 Sn 0.79101 0.11357 0.17147 1.00000
Sn25 Sn 0.05203 0.30567 0.25000 1.00000
Sn26 Sn 0.94797 0.69433 0.75000 1.00000
Sn27 Sn 0.94797 0.80567 0.25000 1.00000
Sn28 Sn 0.05203 0.19433 0.75000 1.00000
Sn29 Sn 0.37320 0.18632 0.17103 1.00000
Sn30 Sn 0.62680 0.81368 0.82897 1.00000
Sn31 Sn 0.62680 0.81368 0.67103 1.00000
Sn32 Sn 0.62680 0.68632 0.32897 1.00000
Sn33 Sn 0.37320 0.18632 0.32897 1.00000
Sn34 Sn 0.37320 0.31368 0.67103 1.00000
Sn35 Sn 0.37320 0.31368 0.82897 1.00000
Sn36 Sn 0.62680 0.68632 0.17103 1.00000
Sn37 Sn 0.25966 0.25000 0.00000 1.00000
Sn38 Sn 0.74034 0.75000 0.00000 1.00000
Sn39 Sn 0.74034 0.75000 0.50000 1.00000
Sn40 Sn 0.25966 0.25000 0.50000 1.00000
Sn41 Sn 0.22514 0.00794 0.25000 1.00000
Sn42 Sn 0.77486 0.99206 0.75000 1.00000
Sn43 Sn 0.77486 0.50794 0.25000 1.00000
Sn44 Sn 0.22514 0.49206 0.75000 1.00000
Sn45 Sn 0.68473 0.33499 0.15182 1.00000
Sn46 Sn 0.31527 0.66501 0.84818 1.00000
Sn47 Sn 0.31527 0.66501 0.65182 1.00000
Sn48 Sn 0.31527 0.83499 0.34818 1.00000
Sn49 Sn 0.68473 0.33499 0.34818 1.00000
Sn50 Sn 0.68473 0.16501 0.65182 1.00000
Sn51 Sn 0.68473 0.16501 0.84818 1.00000
Sn52 Sn 0.31527 0.83499 0.15182 1.00000
Sn53 Sn 0.83122 0.25000 0.00000 1.00000
Sn54 Sn 0.16878 0.75000 0.00000 1.00000
Sn55 Sn 0.16878 0.75000 0.50000 1.00000
Sn56 Sn 0.83122 0.25000 0.50000 1.00000
Sn57 Sn 0.37014 0.43753 0.25000 1.00000
Sn58 Sn 0.62986 0.56247 0.75000 1.00000
Sn59 Sn 0.62986 0.93753 0.25000 1.00000
Sn60 Sn 0.37014 0.06247 0.75000 1.00000
Sn61 Sn 0.16816 0.41758 0.09000 1.00000
Sn62 Sn 0.83184 0.58242 0.91000 1.00000
Sn63 Sn 0.83184 0.58242 0.59000 1.00000
Sn64 Sn 0.83184 0.91758 0.41000 1.00000
Sn65 Sn 0.16816 0.41758 0.41000 1.00000
Sn66 Sn 0.16816 0.08242 0.59000 1.00000
Sn67 Sn 0.16816 0.08242 0.91000 1.00000
Sn68 Sn 0.83184 0.91758 0.09000 1.00000
Os1 Os 0.48735 0.00363 0.12386 1.00000
Os2 Os 0.51265 0.99637 0.87614 1.00000
Os3 Os 0.51265 0.99637 0.62386 1.00000
Os4 Os 0.51265 0.50363 0.37614 1.00000
Os5 Os 0.48735 0.00363 0.37614 1.00000
Os6 Os 0.48735 0.49637 0.62386 1.00000
Os7 Os 0.48735 0.49637 0.87614 1.00000
Os8 Os 0.51265 0.50363 0.12386 1.00000
Os9 Os 0.02783 0.24439 0.11922 1.00000
Os10 Os 0.97217 0.75561 0.88078 1.00000
Os11 Os 0.97217 0.75561 0.61922 1.00000
Os12 Os 0.97217 0.74439 0.38078 1.00000
Os13 Os 0.02783 0.24439 0.38078 1.00000
Os14 Os 0.02783 0.25561 0.61922 1.00000
Os15 Os 0.02783 0.25561 0.88078 1.00000
Os16 Os 0.97217 0.74439 0.11922 1.00000
