Na7Sn12
Alexandria ALEXAlex-ID: agm005232969 · Space group: P-1 (#2)
Basic Information
Formula
Na7Sn12
Alex-ID
agm005232969
Elements
2
Sites
76
Space group
P-1 (#2)
Crystal system
triclinic
Volume
2,311.28
ų
Cell a
9.5030
Å
Cell b
13.5754
Å
Cell c
17.9166
Å
α angle
89.61
°
β angle
90.33
°
γ angle
89.93
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na7Sn12
Na
28.00 · 36.8%
Sn
48.00 · 63.2%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.1721
eV/atom
Corrected total energy
-242.1475
eV
Raw total energy
-242.1475
eV
Electronic Structure
Indirect band gap
0.3714
eV
Direct band gap
0.4468
eV
DOS at Fermi level
0.6317
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A7B12_10_spg2
Decomposition
Na7Sn12
Computed at
2023-03-27 08:32:01.053450
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: agm005232969).
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 agm005232969
data_agm005232969
_cell_length_a 9.50304
_cell_length_b 13.57540
_cell_length_c 17.91656
_cell_angle_alpha 89.60824
_cell_angle_beta 90.32622
_cell_angle_gamma 89.92799
_cell_volume 2311.28008
_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 0.81497 0.59781 0.48522 1.00000
Na2 Na 0.18503 0.40219 0.51478 1.00000
Na3 Na 0.80930 0.90266 0.01313 1.00000
Na4 Na 0.19070 0.09734 0.98687 1.00000
Na5 Na 0.44757 0.22785 0.41416 1.00000
Na6 Na 0.55243 0.77215 0.58584 1.00000
Na7 Na 0.44179 0.28492 0.07259 1.00000
Na8 Na 0.55821 0.71508 0.92741 1.00000
Na9 Na 0.72994 0.58812 0.27445 1.00000
Na10 Na 0.27006 0.41188 0.72555 1.00000
Na11 Na 0.73441 0.91298 0.22019 1.00000
Na12 Na 0.26559 0.08702 0.77981 1.00000
Na13 Na 0.83000 0.24111 0.47573 1.00000
Na14 Na 0.17000 0.75889 0.52427 1.00000
Na15 Na 0.80186 0.27962 0.02123 1.00000
Na16 Na 0.19814 0.72038 0.97877 1.00000
Na17 Na 0.44588 0.60443 0.42490 1.00000
Na18 Na 0.55412 0.39557 0.57510 1.00000
Na19 Na 0.44495 0.89851 0.07591 1.00000
Na20 Na 0.55505 0.10149 0.92409 1.00000
Na21 Na 0.72872 0.25459 0.24417 1.00000
Na22 Na 0.27128 0.74541 0.75583 1.00000
Na23 Na 0.86049 0.91443 0.49268 1.00000
Na24 Na 0.13951 0.08557 0.50732 1.00000
Na25 Na 0.85078 0.57615 0.00900 1.00000
Na26 Na 0.14922 0.42385 0.99100 1.00000
Na27 Na 0.40224 0.92367 0.44481 1.00000
Na28 Na 0.59776 0.07633 0.55519 1.00000
Sn1 Sn 0.64946 0.41590 0.39978 1.00000
Sn2 Sn 0.35054 0.58410 0.60022 1.00000
Sn3 Sn 0.64518 0.09023 0.09935 1.00000
Sn4 Sn 0.35482 0.90977 0.90065 1.00000
Sn5 Sn 0.28034 0.58606 0.26074 1.00000
Sn6 Sn 0.71966 0.41394 0.73926 1.00000
Sn7 Sn 0.27998 0.91817 0.23945 1.00000
Sn8 Sn 0.72002 0.08183 0.76055 1.00000
Sn9 Sn 0.94041 0.41785 0.33881 1.00000
Sn10 Sn 0.05959 0.58215 0.66119 1.00000
Sn11 Sn 0.94022 0.08589 0.15487 1.00000
Sn12 Sn 0.05978 0.91411 0.84513 1.00000
Sn13 Sn 0.10126 0.58827 0.39147 1.00000
Sn14 Sn 0.89874 0.41173 0.60853 1.00000
Sn15 Sn 0.10001 0.91177 0.10720 1.00000
Sn16 Sn 0.89999 0.08823 0.89280 1.00000
Sn17 Sn 0.11138 0.91778 0.37311 1.00000
Sn18 Sn 0.88862 0.08222 0.62689 1.00000
Sn19 Sn 0.12462 0.58349 0.12292 1.00000
Sn20 Sn 0.87538 0.41651 0.87708 1.00000
Sn21 Sn 0.94111 0.08138 0.32191 1.00000
Sn22 Sn 0.05889 0.91862 0.67809 1.00000
Sn23 Sn 0.93234 0.42848 0.17153 1.00000
Sn24 Sn 0.06766 0.57152 0.82847 1.00000
Sn25 Sn 0.47364 0.75197 0.24961 1.00000
Sn26 Sn 0.52636 0.24803 0.75039 1.00000
Sn27 Sn 0.65327 0.03867 0.37473 1.00000
Sn28 Sn 0.34673 0.96133 0.62527 1.00000
Sn29 Sn 0.63293 0.46884 0.11951 1.00000
Sn30 Sn 0.36707 0.53116 0.88049 1.00000
Sn31 Sn 0.28757 0.25347 0.24672 1.00000
Sn32 Sn 0.71243 0.74653 0.75328 1.00000
Sn33 Sn 0.47769 0.42324 0.26060 1.00000
Sn34 Sn 0.52231 0.57676 0.73940 1.00000
Sn35 Sn 0.47717 0.08192 0.23879 1.00000
Sn36 Sn 0.52283 0.91808 0.76121 1.00000
Sn37 Sn 0.93936 0.75508 0.32874 1.00000
Sn38 Sn 0.06064 0.24492 0.67126 1.00000
Sn39 Sn 0.93400 0.74139 0.16133 1.00000
Sn40 Sn 0.06600 0.25861 0.83867 1.00000
Sn41 Sn 0.65047 0.80134 0.38225 1.00000
Sn42 Sn 0.34953 0.19866 0.61775 1.00000
Sn43 Sn 0.63437 0.69682 0.11328 1.00000
Sn44 Sn 0.36563 0.30318 0.88672 1.00000
Sn45 Sn 0.11073 0.24706 0.37792 1.00000
Sn46 Sn 0.88927 0.75294 0.62208 1.00000
Sn47 Sn 0.10158 0.26042 0.11744 1.00000
Sn48 Sn 0.89842 0.73958 0.88256 1.00000
