Li2SnH14Se3O7
Alexandria ALEXAlex-ID: agm005282332 · Space group: P-1 (#2)
Basic Information
Formula
Li2SnH14Se3O7
Alex-ID
agm005282332
Elements
5
Sites
54
Space group
P-1 (#2)
Crystal system
triclinic
Volume
684.93
ų
Cell a
7.4487
Å
Cell b
9.5263
Å
Cell c
10.6102
Å
α angle
78.10
°
β angle
72.62
°
γ angle
74.20
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li2SnH14Se3O7
Li
4.00 · 7.4%
Sn
2.00 · 3.7%
H
28.00 · 51.9%
Se
6.00 · 11.1%
O
14.00 · 25.9%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.2660
eV/atom
Corrected total energy
-265.0984
eV
Raw total energy
-255.2663
eV
Electronic Structure
Indirect band gap
1.9689
eV
Direct band gap
1.9689
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0004
μB
Additional Information
Prototype ID
AB2C3D7E14_2_spg2
Decomposition
Li2SnH14Se3O7
Computed at
2024-10-04 14:08:05
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: agm005282332).
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 agm005282332
data_agm005282332
_cell_length_a 7.44868
_cell_length_b 9.52634
_cell_length_c 10.61020
_cell_angle_alpha 78.09647
_cell_angle_beta 72.62089
_cell_angle_gamma 74.19796
_cell_volume 684.93404
_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
Li1 Li 0.69219 0.08502 0.21817 1.00000
Li2 Li 0.30781 0.91498 0.78183 1.00000
Li3 Li 0.06460 0.26173 0.12976 1.00000
Li4 Li 0.93540 0.73827 0.87024 1.00000
Sn1 Sn 0.59479 0.37553 0.62340 1.00000
Sn2 Sn 0.40521 0.62447 0.37660 1.00000
H1 H 0.80131 0.22686 0.34142 1.00000
H2 H 0.19869 0.77314 0.65858 1.00000
H3 H 0.22560 0.45767 0.19140 1.00000
H4 H 0.77440 0.54233 0.80860 1.00000
H5 H 0.37400 0.03141 0.40019 1.00000
H6 H 0.62600 0.96859 0.59981 1.00000
H7 H 0.89259 0.81783 0.16553 1.00000
H8 H 0.10741 0.18217 0.83447 1.00000
H9 H 0.68504 0.05524 0.97788 1.00000
H10 H 0.31496 0.94476 0.02212 1.00000
H11 H 0.23762 0.00967 0.22497 1.00000
H12 H 0.76238 0.99033 0.77503 1.00000
H13 H 0.01324 0.40958 0.89658 1.00000
H14 H 0.98676 0.59042 0.10342 1.00000
H15 H 0.59773 0.22412 0.99110 1.00000
H16 H 0.40227 0.77588 0.00890 1.00000
H17 H 0.39723 0.18642 0.41502 1.00000
H18 H 0.60277 0.81358 0.58498 1.00000
H19 H 0.70725 0.33954 0.23021 1.00000
H20 H 0.29275 0.66046 0.76979 1.00000
H21 H 0.22748 0.35040 0.90347 1.00000
H22 H 0.77252 0.64960 0.09653 1.00000
H23 H 0.01655 0.45568 0.28778 1.00000
H24 H 0.98345 0.54432 0.71222 1.00000
H25 H 0.39017 0.09093 0.11564 1.00000
H26 H 0.60983 0.90907 0.88436 1.00000
H27 H 0.95749 0.86259 0.27932 1.00000
H28 H 0.04251 0.13741 0.72068 1.00000
Se1 Se 0.71915 0.59456 0.45574 1.00000
Se2 Se 0.28085 0.40544 0.54426 1.00000
Se3 Se 0.49844 0.44801 0.85370 1.00000
Se4 Se 0.50156 0.55199 0.14630 1.00000
Se5 Se 0.83503 0.14143 0.56629 1.00000
Se6 Se 0.16497 0.85857 0.43371 1.00000
O1 O 0.80307 0.24529 0.24501 1.00000
O2 O 0.19693 0.75471 0.75499 1.00000
O3 O 0.62160 0.12548 0.04491 1.00000
O4 O 0.37840 0.87452 0.95509 1.00000
O5 O 0.45233 0.10568 0.36030 1.00000
O6 O 0.54767 0.89432 0.63970 1.00000
O7 O 0.87725 0.89907 0.21552 1.00000
O8 O 0.12275 0.10093 0.78448 1.00000
O9 O 0.09974 0.43397 0.19910 1.00000
O10 O 0.90026 0.56603 0.80090 1.00000
O11 O 0.09999 0.32210 0.93409 1.00000
O12 O 0.90001 0.67790 0.06591 1.00000
O13 O 0.25834 0.07143 0.13608 1.00000
O14 O 0.74166 0.92857 0.86392 1.00000
