SnP4O11
Alexandria ALEXAlex-ID: agm005286049 · Space group: Cmce (#64)
Basic Information
Formula
SnP4O11
Alex-ID
agm005286049
Elements
3
Sites
64
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
1,071.53
ų
Cell a
12.7446
Å
Cell b
9.1568
Å
Cell c
12.7923
Å
α angle
45.87
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SnP4O11
Sn
4.00 · 6.3%
P
16.00 · 25.0%
O
44.00 · 68.8%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.4617
eV/atom
Corrected total energy
-478.2801
eV
Raw total energy
-447.3793
eV
Electronic Structure
Indirect band gap
4.6532
eV
Direct band gap
4.6532
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB4C11_0_spg14
Decomposition
SnP4O11
Computed at
2023-03-30 04:27:31.276794
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: agm005286049).
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 agm005286049
data_agm005286049
_cell_length_a 12.74456
_cell_length_b 9.15680
_cell_length_c 12.79234
_cell_angle_alpha 45.87058
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1071.52763
_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 0.47216 0.49984 0.72349 1.00000
Sn2 Sn 0.97216 0.50016 0.77651 1.00000
Sn3 Sn 0.02784 0.49984 0.22349 1.00000
Sn4 Sn 0.52784 0.50016 0.27651 1.00000
P1 P 0.21752 0.50038 0.57686 1.00000
P2 P 0.16837 0.83584 0.26263 1.00000
P3 P 0.49933 0.89029 0.30637 1.00000
P4 P 0.83255 0.83580 0.40268 1.00000
P5 P 0.33255 0.16420 0.09732 1.00000
P6 P 0.99933 0.10971 0.19363 1.00000
P7 P 0.71752 0.49962 0.92314 1.00000
P8 P 0.66837 0.16416 0.23737 1.00000
P9 P 0.33163 0.83584 0.76263 1.00000
P10 P 0.28248 0.50038 0.07686 1.00000
P11 P 0.00067 0.89029 0.80637 1.00000
P12 P 0.66745 0.83580 0.90268 1.00000
P13 P 0.16745 0.16420 0.59732 1.00000
P14 P 0.50067 0.10971 0.69363 1.00000
P15 P 0.83163 0.16416 0.73737 1.00000
P16 P 0.78248 0.49962 0.42314 1.00000
O1 O 0.88733 0.26035 0.77708 1.00000
O2 O 0.48659 0.78163 0.25935 1.00000
O3 O 0.75910 0.68972 0.41032 1.00000
O4 O 0.10595 0.50049 0.60846 1.00000
O5 O 0.30696 0.49773 0.65317 1.00000
O6 O 0.38927 0.25426 0.96371 1.00000
O7 O 0.24177 0.69445 0.40105 1.00000
O8 O 0.25031 0.99937 0.13725 1.00000
O9 O 0.90126 0.94605 0.26185 1.00000
O10 O 0.59860 0.05020 0.21045 1.00000
O11 O 0.51124 0.78811 0.46036 1.00000
O12 O 0.01124 0.21189 0.03964 1.00000
O13 O 0.09860 0.94980 0.28955 1.00000
O14 O 0.88927 0.74574 0.53629 1.00000
O15 O 0.80696 0.50227 0.84683 1.00000
O16 O 0.40126 0.05395 0.23815 1.00000
O17 O 0.60595 0.49951 0.89154 1.00000
O18 O 0.75031 0.00063 0.36275 1.00000
O19 O 0.74177 0.30555 0.09895 1.00000
O20 O 0.25910 0.31028 0.08968 1.00000
O21 O 0.38733 0.73965 0.72292 1.00000
O22 O 0.01341 0.78163 0.75935 1.00000
O23 O 0.98659 0.21837 0.24065 1.00000
O24 O 0.61267 0.26035 0.27708 1.00000
O25 O 0.74090 0.68972 0.91032 1.00000
O26 O 0.25823 0.69445 0.90105 1.00000
O27 O 0.24969 0.99937 0.63725 1.00000
O28 O 0.39405 0.50049 0.10846 1.00000
O29 O 0.59874 0.94605 0.76185 1.00000
O30 O 0.19304 0.49773 0.15317 1.00000
O31 O 0.11073 0.25426 0.46371 1.00000
O32 O 0.90140 0.05020 0.71045 1.00000
O33 O 0.98876 0.78811 0.96036 1.00000
O34 O 0.48876 0.21189 0.53964 1.00000
O35 O 0.40140 0.94980 0.78955 1.00000
O36 O 0.09874 0.05395 0.73815 1.00000
O37 O 0.74969 0.00063 0.86275 1.00000
O38 O 0.75823 0.30555 0.59895 1.00000
O39 O 0.61073 0.74574 0.03629 1.00000
O40 O 0.69304 0.50227 0.34683 1.00000
O41 O 0.89405 0.49951 0.39154 1.00000
O42 O 0.24090 0.31028 0.58968 1.00000
O43 O 0.51341 0.21837 0.74065 1.00000
O44 O 0.11267 0.73965 0.22292 1.00000
