Sn(NO3)4
Alexandria ALEXAlex-ID: agm005232829 · Space group: P2_1/c (#14)
Basic Information
Formula
Sn(NO3)4
Alex-ID
agm005232829
Elements
3
Sites
68
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,043.31
ų
Cell a
14.3929
Å
Cell b
8.1356
Å
Cell c
10.8209
Å
α angle
55.43
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sn(NO3)4
Sn
4.00 · 5.9%
N
16.00 · 23.5%
O
48.00 · 70.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.0341
eV/atom
Corrected total energy
-451.5640
eV
Raw total energy
-417.8540
eV
Electronic Structure
Indirect band gap
3.6554
eV
Direct band gap
3.6554
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3361
μB
Additional Information
Prototype ID
AB4C12_36_spg14
Decomposition
Sn(NO3)4
Computed at
2023-05-01 13:48:10.529006
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: agm005232829).
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 agm005232829
data_agm005232829
_cell_length_a 14.39287
_cell_length_b 8.13563
_cell_length_c 10.82095
_cell_angle_alpha 55.42620
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1043.30886
_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 0.67090 0.18125 0.53454 1.00000
Sn2 Sn 0.17090 0.81875 0.96546 1.00000
Sn3 Sn 0.32910 0.81875 0.46546 1.00000
Sn4 Sn 0.82910 0.18125 0.03454 1.00000
N1 N 0.93406 0.49071 0.84202 1.00000
N2 N 0.75860 0.86766 0.05329 1.00000
N3 N 0.25860 0.13234 0.44671 1.00000
N4 N 0.24140 0.13234 0.94671 1.00000
N5 N 0.74140 0.86766 0.55329 1.00000
N6 N 0.43406 0.50929 0.65798 1.00000
N7 N 0.06594 0.50929 0.15798 1.00000
N8 N 0.56594 0.49071 0.34202 1.00000
N9 N 0.67605 0.39658 0.96884 1.00000
N10 N 0.17605 0.60342 0.53116 1.00000
N11 N 0.32395 0.60342 0.03116 1.00000
N12 N 0.82395 0.39658 0.46884 1.00000
N13 N 0.94650 0.99533 0.26295 1.00000
N14 N 0.44650 0.00467 0.23705 1.00000
N15 N 0.05350 0.00467 0.73705 1.00000
N16 N 0.55350 0.99533 0.76295 1.00000
O1 O 0.13011 0.92221 0.73255 1.00000
O2 O 0.72362 0.72505 0.06457 1.00000
O3 O 0.22362 0.27495 0.43543 1.00000
O4 O 0.27638 0.27495 0.93543 1.00000
O5 O 0.91602 0.34749 0.82594 1.00000
O6 O 0.41602 0.65251 0.67406 1.00000
O7 O 0.08398 0.65251 0.17406 1.00000
O8 O 0.58398 0.34749 0.32594 1.00000
O9 O 0.89646 0.46242 0.96481 1.00000
O10 O 0.39646 0.53758 0.53519 1.00000
O11 O 0.10354 0.53758 0.03519 1.00000
O12 O 0.60354 0.46242 0.46481 1.00000
O13 O 0.98008 0.63603 0.75567 1.00000
O14 O 0.48008 0.36397 0.74433 1.00000
O15 O 0.01992 0.36397 0.24433 1.00000
O16 O 0.51992 0.63603 0.25567 1.00000
O17 O 0.71671 0.35701 0.87847 1.00000
O18 O 0.21671 0.64299 0.62153 1.00000
O19 O 0.28329 0.64299 0.12153 1.00000
O20 O 0.78329 0.35701 0.37847 1.00000
O21 O 0.71604 0.30883 0.09926 1.00000
O22 O 0.21604 0.69117 0.40074 1.00000
O23 O 0.28396 0.69117 0.90074 1.00000
O24 O 0.78396 0.30883 0.59926 1.00000
O25 O 0.60928 0.50463 0.93093 1.00000
O26 O 0.10928 0.49537 0.56907 1.00000
O27 O 0.39072 0.49537 0.06907 1.00000
O28 O 0.89072 0.50463 0.43093 1.00000
O29 O 0.86989 0.07779 0.26745 1.00000
O30 O 0.36989 0.92221 0.23255 1.00000
O31 O 0.77638 0.72505 0.56457 1.00000
O32 O 0.63011 0.07779 0.76745 1.00000
O33 O 0.95769 0.01516 0.13339 1.00000
O34 O 0.45769 0.98484 0.36661 1.00000
O35 O 0.04231 0.98484 0.86661 1.00000
O36 O 0.68516 0.99220 0.44593 1.00000
O37 O 0.00155 0.91037 0.36423 1.00000
O38 O 0.50155 0.08963 0.13577 1.00000
O39 O 0.99845 0.08963 0.63577 1.00000
O40 O 0.49845 0.91037 0.86423 1.00000
O41 O 0.74285 0.91317 0.15147 1.00000
O42 O 0.24285 0.08683 0.34853 1.00000
O43 O 0.25715 0.08683 0.84853 1.00000
O44 O 0.75715 0.91317 0.65147 1.00000
O45 O 0.81484 0.99220 0.94593 1.00000
O46 O 0.31484 0.00780 0.55407 1.00000
O47 O 0.18516 0.00780 0.05407 1.00000
O48 O 0.54231 0.01516 0.63339 1.00000
