Sm3(Sn3Ru)4
Alexandria ALEXAlex-ID: agm008283333 · Space group: P-3m1 (#164)
Basic Information
Formula
Sm3(Sn3Ru)4
Alex-ID
agm008283333
Elements
3
Sites
57
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
1,335.92
ų
Cell a
9.9452
Å
Cell b
9.9452
Å
Cell c
15.5962
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sm3(Sn3Ru)4
Sm
9.00 · 15.8%
Sn
36.00 · 63.2%
Ru
12.00 · 21.1%
Energy & Stability
Energy above hull
0.0340
eV/atom
Formation energy
-0.4139
eV/atom
Corrected total energy
-321.5170
eV
Raw total energy
-321.5170
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.0482
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B4C12_40_spg164
Decomposition
Sm3(Sn3Ru)4
Computed at
2024-10-16 04:44:25.829265
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: agm008283333).
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 agm008283333
data_agm008283333
_cell_length_a 9.94523
_cell_length_b 9.94523
_cell_length_c 15.59621
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1335.91794
_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
Sm1 Sm 0.66667 0.33333 0.98262 1.00000
Sm2 Sm 0.33333 0.66667 0.01738 1.00000
Sm3 Sm 0.48853 0.97707 0.69094 1.00000
Sm4 Sm 0.51147 0.02293 0.30906 1.00000
Sm5 Sm 0.48853 0.51147 0.69094 1.00000
Sm6 Sm 0.51147 0.48853 0.30906 1.00000
Sm7 Sm 0.02293 0.51147 0.69094 1.00000
Sm8 Sm 0.97707 0.48853 0.30906 1.00000
Sm9 Sm 0.00000 0.00000 0.50000 1.00000
Sn1 Sn 0.66667 0.33333 0.61844 1.00000
Sn2 Sn 0.33333 0.66667 0.38156 1.00000
Sn3 Sn 0.78078 0.56156 0.80719 1.00000
Sn4 Sn 0.21922 0.43844 0.19281 1.00000
Sn5 Sn 0.78078 0.21922 0.80719 1.00000
Sn6 Sn 0.21922 0.78078 0.19281 1.00000
Sn7 Sn 0.43844 0.21922 0.80719 1.00000
Sn8 Sn 0.56156 0.78078 0.19281 1.00000
Sn9 Sn 0.22154 0.44309 0.83523 1.00000
Sn10 Sn 0.77846 0.55691 0.16477 1.00000
Sn11 Sn 0.22154 0.77846 0.83523 1.00000
Sn12 Sn 0.77846 0.22154 0.16477 1.00000
Sn13 Sn 0.55691 0.77846 0.83523 1.00000
Sn14 Sn 0.44309 0.22154 0.16477 1.00000
Sn15 Sn 0.66667 0.33333 0.42297 1.00000
Sn16 Sn 0.33333 0.66667 0.57703 1.00000
Sn17 Sn 0.70782 0.70782 0.00000 1.00000
Sn18 Sn 0.29218 0.29218 0.00000 1.00000
Sn19 Sn 0.00000 0.29218 0.00000 1.00000
Sn20 Sn 0.00000 0.70782 0.00000 1.00000
Sn21 Sn 0.29218 0.00000 0.00000 1.00000
Sn22 Sn 0.70782 0.00000 0.00000 1.00000
Sn23 Sn 0.00000 0.00000 0.84806 1.00000
Sn24 Sn 0.00000 0.00000 0.15194 1.00000
Sn25 Sn 0.65505 0.65505 0.50000 1.00000
Sn26 Sn 0.34495 0.34495 0.50000 1.00000
Sn27 Sn 0.00000 0.34495 0.50000 1.00000
Sn28 Sn 0.00000 0.65505 0.50000 1.00000
Sn29 Sn 0.34495 0.00000 0.50000 1.00000
Sn30 Sn 0.65505 0.00000 0.50000 1.00000
Sn31 Sn 0.11325 0.22651 0.68161 1.00000
Sn32 Sn 0.88675 0.77349 0.31839 1.00000
Sn33 Sn 0.11325 0.88675 0.68161 1.00000
Sn34 Sn 0.88675 0.11325 0.31839 1.00000
Sn35 Sn 0.77349 0.88675 0.68161 1.00000
Sn36 Sn 0.22651 0.11325 0.31839 1.00000
Ru1 Ru 0.50310 0.00621 0.88812 1.00000
Ru2 Ru 0.49690 0.99379 0.11188 1.00000
Ru3 Ru 0.50310 0.49690 0.88812 1.00000
Ru4 Ru 0.49690 0.50310 0.11188 1.00000
Ru5 Ru 0.99379 0.49690 0.88812 1.00000
Ru6 Ru 0.00621 0.50310 0.11188 1.00000
Ru7 Ru 0.83101 0.66202 0.63292 1.00000
Ru8 Ru 0.16899 0.33798 0.36708 1.00000
Ru9 Ru 0.83101 0.16899 0.63292 1.00000
Ru10 Ru 0.16899 0.83101 0.36708 1.00000
Ru11 Ru 0.33798 0.16899 0.63292 1.00000
Ru12 Ru 0.66202 0.83101 0.36708 1.00000
