Na5SnSb3
Alexandria ALEXAlex-ID: agm005223261 · Space group: P2_1/c (#14)
Basic Information
Formula
Na5SnSb3
Alex-ID
agm005223261
Elements
3
Sites
72
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,157.07
ų
Cell a
9.2914
Å
Cell b
12.5516
Å
Cell c
18.6962
Å
α angle
81.61
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na5SnSb3
Na
40.00 · 55.6%
Sn
8.00 · 11.1%
Sb
24.00 · 33.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.3661
eV/atom
Corrected total energy
-210.0799
eV
Raw total energy
-210.0799
eV
Electronic Structure
Indirect band gap
0.2364
eV
Direct band gap
0.2364
eV
DOS at Fermi level
1.8490
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C5_66_spg14
Decomposition
Na5SnSb3
Computed at
2023-01-19 14:04:03.116743
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: agm005223261).
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 agm005223261
data_agm005223261
_cell_length_a 9.29137
_cell_length_b 12.55159
_cell_length_c 18.69623
_cell_angle_alpha 81.61323
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2157.06529
_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
Na1 Na 0.92970 0.13586 0.00504 1.00000
Na2 Na 0.42970 0.36414 0.99496 1.00000
Na3 Na 0.07030 0.86414 0.99496 1.00000
Na4 Na 0.57030 0.63586 0.00504 1.00000
Na5 Na 0.93534 0.48623 0.34762 1.00000
Na6 Na 0.43534 0.01377 0.65238 1.00000
Na7 Na 0.06466 0.51377 0.65238 1.00000
Na8 Na 0.56466 0.98623 0.34762 1.00000
Na9 Na 0.17257 0.94486 0.30119 1.00000
Na10 Na 0.67257 0.55514 0.69881 1.00000
Na11 Na 0.82743 0.05514 0.69881 1.00000
Na12 Na 0.32743 0.44486 0.30119 1.00000
Na13 Na 0.93125 0.82409 0.17996 1.00000
Na14 Na 0.43125 0.67591 0.82004 1.00000
Na15 Na 0.06875 0.17591 0.82004 1.00000
Na16 Na 0.56875 0.32409 0.17996 1.00000
Na17 Na 0.94221 0.12700 0.51426 1.00000
Na18 Na 0.44221 0.37300 0.48574 1.00000
Na19 Na 0.05779 0.87300 0.48574 1.00000
Na20 Na 0.55779 0.62700 0.51426 1.00000
Na21 Na 0.18057 0.27628 0.13006 1.00000
Na22 Na 0.68057 0.22372 0.86994 1.00000
Na23 Na 0.81943 0.72372 0.86994 1.00000
Na24 Na 0.31943 0.77628 0.13006 1.00000
Na25 Na 0.84610 0.09644 0.19550 1.00000
Na26 Na 0.34610 0.40356 0.80450 1.00000
Na27 Na 0.15390 0.90356 0.80450 1.00000
Na28 Na 0.65390 0.59644 0.19550 1.00000
Na29 Na 0.84026 0.41783 0.02604 1.00000
Na30 Na 0.34026 0.08217 0.97396 1.00000
Na31 Na 0.15974 0.58217 0.97396 1.00000
Na32 Na 0.65974 0.91783 0.02604 1.00000
Na33 Na 0.82274 0.40406 0.53198 1.00000
Na34 Na 0.32274 0.09594 0.46802 1.00000
Na35 Na 0.17726 0.59594 0.46802 1.00000
Na36 Na 0.67726 0.90406 0.53198 1.00000
Na37 Na 0.81566 0.75445 0.37076 1.00000
Na38 Na 0.31566 0.74555 0.62924 1.00000
Na39 Na 0.18434 0.24555 0.62924 1.00000
Na40 Na 0.68434 0.25445 0.37076 1.00000
Sn1 Sn 0.06633 0.22074 0.33125 1.00000
Sn2 Sn 0.56633 0.27926 0.66875 1.00000
Sn3 Sn 0.93367 0.77926 0.66875 1.00000
Sn4 Sn 0.43367 0.72074 0.33125 1.00000
Sn5 Sn 0.41918 0.05385 0.17276 1.00000
Sn6 Sn 0.91918 0.44615 0.82724 1.00000
Sn7 Sn 0.58082 0.94615 0.82724 1.00000
Sn8 Sn 0.08082 0.55385 0.17276 1.00000
Sb1 Sb 0.36825 0.18163 0.29356 1.00000
Sb2 Sb 0.86825 0.31837 0.70644 1.00000
Sb3 Sb 0.63175 0.81837 0.70644 1.00000
Sb4 Sb 0.13175 0.68163 0.29356 1.00000
Sb5 Sb 0.88634 0.03422 0.36652 1.00000
Sb6 Sb 0.38634 0.46578 0.63348 1.00000
Sb7 Sb 0.11366 0.96578 0.63348 1.00000
Sb8 Sb 0.61366 0.53422 0.36652 1.00000
Sb9 Sb 0.13980 0.01364 0.11852 1.00000
Sb10 Sb 0.63980 0.48636 0.88148 1.00000
Sb11 Sb 0.86020 0.98636 0.88148 1.00000
Sb12 Sb 0.36020 0.51364 0.11852 1.00000
Sb13 Sb 0.91391 0.35581 0.21468 1.00000
Sb14 Sb 0.41391 0.14419 0.78532 1.00000
Sb15 Sb 0.08609 0.64419 0.78532 1.00000
Sb16 Sb 0.58609 0.85581 0.21468 1.00000
Sb17 Sb 0.60852 0.16219 0.06551 1.00000
Sb18 Sb 0.10852 0.33781 0.93449 1.00000
Sb19 Sb 0.39148 0.83781 0.93449 1.00000
Sb20 Sb 0.89148 0.66219 0.06551 1.00000
Sb21 Sb 0.12482 0.33004 0.45379 1.00000
Sb22 Sb 0.62482 0.16996 0.54621 1.00000
Sb23 Sb 0.87518 0.66996 0.54621 1.00000
Sb24 Sb 0.37518 0.83004 0.45379 1.00000
