Sn9Pd13
Alexandria ALEXAlex-ID: agm006226301 · Space group: P3_121 (#152)
Basic Information
Formula
Sn9Pd13
Alex-ID
agm006226301
Elements
2
Sites
66
Space group
P3_121 (#152)
Crystal system
trigonal
Volume
1,198.33
ų
Cell a
8.9841
Å
Cell b
8.9841
Å
Cell c
17.1435
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sn9Pd13
Sn
27.00 · 40.9%
Pd
39.00 · 59.1%
Energy & Stability
Energy above hull
0.0098
eV/atom
Formation energy
-0.5229
eV/atom
Corrected total energy
-345.1100
eV
Raw total energy
-345.1100
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.3763
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A9B13_3_spg152
Decomposition
SnPd SnPd2
Computed at
2024-10-21 08:40:06
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: agm006226301).
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 agm006226301
data_agm006226301
_cell_length_a 8.98406
_cell_length_b 8.98406
_cell_length_c 17.14348
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 119.99999
_cell_volume 1198.32647
_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 0.19432 0.30353 0.58451 1.00000
Sn2 Sn 0.69647 0.89079 0.91784 1.00000
Sn3 Sn 0.30353 0.19432 0.41549 1.00000
Sn4 Sn 0.10921 0.80568 0.25118 1.00000
Sn5 Sn 0.89079 0.69647 0.08216 1.00000
Sn6 Sn 0.80568 0.10921 0.74882 1.00000
Sn7 Sn 0.61282 0.30216 0.57803 1.00000
Sn8 Sn 0.69784 0.31066 0.91136 1.00000
Sn9 Sn 0.30216 0.61282 0.42197 1.00000
Sn10 Sn 0.68934 0.38718 0.24470 1.00000
Sn11 Sn 0.31066 0.69784 0.08864 1.00000
Sn12 Sn 0.38718 0.68934 0.75530 1.00000
Sn13 Sn 0.49884 0.00000 0.33333 1.00000
Sn14 Sn 0.00000 0.49884 0.66667 1.00000
Sn15 Sn 0.50116 0.50116 0.00000 1.00000
Sn16 Sn 0.11519 0.31100 0.91127 1.00000
Sn17 Sn 0.68900 0.80420 0.24460 1.00000
Sn18 Sn 0.31100 0.11519 0.08873 1.00000
Sn19 Sn 0.19580 0.88481 0.57793 1.00000
Sn20 Sn 0.80420 0.68900 0.75540 1.00000
Sn21 Sn 0.88481 0.19580 0.42207 1.00000
Sn22 Sn 0.33618 0.16800 0.75734 1.00000
Sn23 Sn 0.83200 0.16819 0.09068 1.00000
Sn24 Sn 0.16800 0.33618 0.24266 1.00000
Sn25 Sn 0.83181 0.66382 0.42401 1.00000
Sn26 Sn 0.16819 0.83200 0.90932 1.00000
Sn27 Sn 0.66382 0.83181 0.57599 1.00000
Pd1 Pd 0.15881 0.33719 0.74903 1.00000
Pd2 Pd 0.66281 0.82162 0.08237 1.00000
Pd3 Pd 0.33719 0.15881 0.25097 1.00000
Pd4 Pd 0.17838 0.84119 0.41570 1.00000
Pd5 Pd 0.82162 0.66281 0.91763 1.00000
Pd6 Pd 0.84119 0.17838 0.58430 1.00000
Pd7 Pd 0.50345 1.00000 0.83333 1.00000
Pd8 Pd 1.00000 0.50345 0.16667 1.00000
Pd9 Pd 0.49655 0.49655 0.50000 1.00000
Pd10 Pd 0.33981 0.17575 0.92476 1.00000
Pd11 Pd 0.82425 0.16406 0.25809 1.00000
Pd12 Pd 0.17575 0.33981 0.07524 1.00000
Pd13 Pd 0.83594 0.66019 0.59142 1.00000
Pd14 Pd 0.16406 0.82425 0.74191 1.00000
Pd15 Pd 0.66019 0.83594 0.40858 1.00000
Pd16 Pd 0.99903 0.00000 0.83333 1.00000
Pd17 Pd 0.00000 0.99903 0.16667 1.00000
Pd18 Pd 0.00097 0.00097 0.50000 1.00000
Pd19 Pd 0.50085 0.99645 0.66551 1.00000
Pd20 Pd 0.00355 0.50441 0.99884 1.00000
Pd21 Pd 0.99645 0.50085 0.33449 1.00000
Pd22 Pd 0.49559 0.49915 0.33217 1.00000
Pd23 Pd 0.50441 0.00355 0.00116 1.00000
Pd24 Pd 0.49915 0.49559 0.66783 1.00000
Pd25 Pd 0.31868 0.65599 0.58740 1.00000
Pd26 Pd 0.34401 0.66269 0.92074 1.00000
Pd27 Pd 0.65599 0.31868 0.41260 1.00000
Pd28 Pd 0.33731 0.68132 0.25407 1.00000
Pd29 Pd 0.66269 0.34401 0.07926 1.00000
Pd30 Pd 0.68132 0.33731 0.74593 1.00000
Pd31 Pd 0.99665 0.00000 0.33333 1.00000
Pd32 Pd 0.00000 0.99665 0.66667 1.00000
Pd33 Pd 0.00335 0.00335 0.00000 1.00000
Pd34 Pd 0.00579 0.50988 0.82931 1.00000
Pd35 Pd 0.49012 0.49592 0.16264 1.00000
Pd36 Pd 0.50988 0.00579 0.17069 1.00000
Pd37 Pd 0.50408 0.99421 0.49598 1.00000
Pd38 Pd 0.49592 0.49012 0.83736 1.00000
Pd39 Pd 0.99421 0.50408 0.50402 1.00000
