Li2Sm5Sn7
Alexandria ALEXAlex-ID: agm005229672 · Space group: P2_12_12_1 (#19)
Basic Information
Formula
Li2Sm5Sn7
Alex-ID
agm005229672
Elements
3
Sites
56
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
1,472.07
ų
Cell a
6.2376
Å
Cell b
13.6657
Å
Cell c
17.2694
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li2Sm5Sn7
Li
8.00 · 14.3%
Sm
20.00 · 35.7%
Sn
28.00 · 50.0%
Energy & Stability
Energy above hull
0.0009
eV/atom
Formation energy
-0.6739
eV/atom
Corrected total energy
-259.6014
eV
Raw total energy
-259.6014
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
24.9707
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B5C7_7_spg19
Decomposition
Li4Sm3Sn4 SmSn2 SmSn
Computed at
2024-10-05 21:49:47
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: agm005229672).
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 agm005229672
data_agm005229672
_cell_length_a 6.23763
_cell_length_b 13.66572
_cell_length_c 17.26936
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1472.06955
_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 0.10919 0.73070 0.72747 1.00000
Li2 Li 0.39081 0.26930 0.22747 1.00000
Li3 Li 0.60919 0.76930 0.27253 1.00000
Li4 Li 0.89081 0.23070 0.77253 1.00000
Li5 Li 0.41813 0.26836 0.51933 1.00000
Li6 Li 0.08187 0.73164 0.01933 1.00000
Li7 Li 0.91813 0.23164 0.48067 1.00000
Li8 Li 0.58187 0.76836 0.98067 1.00000
Sm1 Sm 0.14670 0.00084 0.76381 1.00000
Sm2 Sm 0.35330 0.99916 0.26381 1.00000
Sm3 Sm 0.64670 0.49916 0.23619 1.00000
Sm4 Sm 0.85330 0.50084 0.73619 1.00000
Sm5 Sm 0.35289 0.31959 0.03996 1.00000
Sm6 Sm 0.14711 0.68041 0.53996 1.00000
Sm7 Sm 0.85289 0.18041 0.96004 1.00000
Sm8 Sm 0.64711 0.81959 0.46004 1.00000
Sm9 Sm 0.36235 0.32344 0.71832 1.00000
Sm10 Sm 0.13765 0.67656 0.21832 1.00000
Sm11 Sm 0.86235 0.17656 0.28168 1.00000
Sm12 Sm 0.63765 0.82344 0.78168 1.00000
Sm13 Sm 0.64290 0.49698 0.51770 1.00000
Sm14 Sm 0.85710 0.50302 0.01770 1.00000
Sm15 Sm 0.14290 0.00302 0.48230 1.00000
Sm16 Sm 0.35710 0.99698 0.98230 1.00000
Sm17 Sm 0.65024 0.07639 0.62290 1.00000
Sm18 Sm 0.84976 0.92361 0.12290 1.00000
Sm19 Sm 0.15024 0.42361 0.37710 1.00000
Sm20 Sm 0.34976 0.57639 0.87710 1.00000
Sn1 Sn 0.09229 0.37962 0.87877 1.00000
Sn2 Sn 0.40771 0.62038 0.37877 1.00000
Sn3 Sn 0.59229 0.12038 0.12123 1.00000
Sn4 Sn 0.90771 0.87962 0.62123 1.00000
Sn5 Sn 0.13865 0.15125 0.62312 1.00000
Sn6 Sn 0.36135 0.84875 0.12312 1.00000
Sn7 Sn 0.63865 0.34875 0.37688 1.00000
Sn8 Sn 0.86135 0.65125 0.87688 1.00000
Sn9 Sn 0.13845 0.43584 0.56482 1.00000
Sn10 Sn 0.36155 0.56416 0.06482 1.00000
Sn11 Sn 0.63845 0.06416 0.43518 1.00000
Sn12 Sn 0.86155 0.93584 0.93518 1.00000
Sn13 Sn 0.15235 0.44320 0.18915 1.00000
Sn14 Sn 0.34765 0.55680 0.68915 1.00000
Sn15 Sn 0.65235 0.05680 0.81085 1.00000
Sn16 Sn 0.84765 0.94320 0.31085 1.00000
Sn17 Sn 0.20746 0.80928 0.87149 1.00000
Sn18 Sn 0.29254 0.19072 0.37149 1.00000
Sn19 Sn 0.70746 0.69072 0.12851 1.00000
Sn20 Sn 0.79254 0.30928 0.62851 1.00000
Sn21 Sn 0.31971 0.18555 0.87837 1.00000
Sn22 Sn 0.18029 0.81445 0.37837 1.00000
Sn23 Sn 0.81971 0.31445 0.12163 1.00000
Sn24 Sn 0.68029 0.68555 0.62163 1.00000
Sn25 Sn 0.60958 0.37372 0.87911 1.00000
Sn26 Sn 0.89042 0.62628 0.37911 1.00000
Sn27 Sn 0.10958 0.12628 0.12089 1.00000
Sn28 Sn 0.39042 0.87372 0.62089 1.00000
