Sn5BF13
Alexandria ALEXAlex-ID: agm005283790 · Space group: P2_1/c (#14)
Basic Information
Formula
Sn5BF13
Alex-ID
agm005283790
Elements
3
Sites
76
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,375.15
ų
Cell a
7.7608
Å
Cell b
13.9638
Å
Cell c
14.5098
Å
α angle
60.99
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sn5BF13
Sn
20.00 · 26.3%
B
4.00 · 5.3%
F
52.00 · 68.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.7420
eV/atom
Corrected total energy
-389.0270
eV
Raw total energy
-389.0270
eV
Electronic Structure
Indirect band gap
4.1373
eV
Direct band gap
4.1492
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB5C13_2_spg14
Decomposition
Sn5BF13
Computed at
2023-03-17 06:48:08.434820
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: agm005283790).
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 agm005283790
data_agm005283790
_cell_length_a 7.76076
_cell_length_b 13.96378
_cell_length_c 14.50979
_cell_angle_alpha 60.99116
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1375.15181
_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 0.60422 0.55760 0.64797 1.00000
Sn2 Sn 0.10422 0.44240 0.85203 1.00000
Sn3 Sn 0.39578 0.44240 0.35203 1.00000
Sn4 Sn 0.89578 0.55760 0.14797 1.00000
Sn5 Sn 0.90781 0.36878 0.52033 1.00000
Sn6 Sn 0.40781 0.63122 0.97967 1.00000
Sn7 Sn 0.09219 0.63122 0.47967 1.00000
Sn8 Sn 0.59219 0.36878 0.02033 1.00000
Sn9 Sn 0.92041 0.73152 0.81698 1.00000
Sn10 Sn 0.42041 0.26848 0.68302 1.00000
Sn11 Sn 0.07959 0.26848 0.18302 1.00000
Sn12 Sn 0.57959 0.73152 0.31698 1.00000
Sn13 Sn 0.66237 0.87668 0.00622 1.00000
Sn14 Sn 0.16237 0.12332 0.49378 1.00000
Sn15 Sn 0.33763 0.12332 0.99378 1.00000
Sn16 Sn 0.83763 0.87668 0.50622 1.00000
Sn17 Sn 0.88646 0.20998 0.82220 1.00000
Sn18 Sn 0.38646 0.79002 0.67780 1.00000
Sn19 Sn 0.11354 0.79002 0.17780 1.00000
Sn20 Sn 0.61354 0.20998 0.32220 1.00000
B1 B 0.68621 0.06121 0.63810 1.00000
B2 B 0.18621 0.93879 0.86190 1.00000
B3 B 0.31379 0.93879 0.36190 1.00000
B4 B 0.81379 0.06121 0.13810 1.00000
F1 F 0.51172 0.19729 0.86486 1.00000
F2 F 0.01172 0.80271 0.63514 1.00000
F3 F 0.48828 0.80271 0.13514 1.00000
F4 F 0.98828 0.19729 0.36486 1.00000
F5 F 0.69875 0.29728 0.68062 1.00000
F6 F 0.19875 0.70272 0.81938 1.00000
F7 F 0.30125 0.70272 0.31938 1.00000
F8 F 0.80125 0.29728 0.18062 1.00000
F9 F 0.86812 0.36246 0.82471 1.00000
F10 F 0.36812 0.63754 0.67529 1.00000
F11 F 0.13188 0.63754 0.17529 1.00000
F12 F 0.63188 0.36246 0.32471 1.00000
F13 F 0.49087 0.37431 0.50687 1.00000
F14 F 0.99087 0.62569 0.99313 1.00000
F15 F 0.50913 0.62569 0.49313 1.00000
F16 F 0.00913 0.37431 0.00687 1.00000
F17 F 0.86615 0.51665 0.54535 1.00000
F18 F 0.36615 0.48335 0.95465 1.00000
F19 F 0.13385 0.48335 0.45465 1.00000
F20 F 0.63385 0.51665 0.04535 1.00000
F21 F 0.91228 0.57491 0.81919 1.00000
F22 F 0.41228 0.42509 0.68081 1.00000
F23 F 0.08772 0.42509 0.18081 1.00000
F24 F 0.58772 0.57491 0.31919 1.00000
F25 F 0.53407 0.69699 0.82577 1.00000
F26 F 0.03407 0.30301 0.67423 1.00000
F27 F 0.46593 0.30301 0.17423 1.00000
F28 F 0.96593 0.69699 0.32577 1.00000
F29 F 0.64015 0.73732 0.98637 1.00000
F30 F 0.14015 0.26268 0.51363 1.00000
F31 F 0.35985 0.26268 0.01363 1.00000
F32 F 0.85985 0.73732 0.48637 1.00000
F33 F 0.65725 0.76454 0.62328 1.00000
F34 F 0.15725 0.23546 0.87672 1.00000
F35 F 0.34275 0.23546 0.37672 1.00000
F36 F 0.84275 0.76454 0.12328 1.00000
F37 F 0.54084 0.11534 0.57425 1.00000
F38 F 0.04084 0.88466 0.92575 1.00000
F39 F 0.45916 0.88466 0.42575 1.00000
F40 F 0.95916 0.11534 0.07425 1.00000
F41 F 0.83778 0.12200 0.58649 1.00000
F42 F 0.33778 0.87800 0.91351 1.00000
F43 F 0.16222 0.87800 0.41351 1.00000
F44 F 0.66222 0.12200 0.08649 1.00000
F45 F 0.69942 0.95441 0.64927 1.00000
F46 F 0.19942 0.04559 0.85073 1.00000
F47 F 0.30058 0.04559 0.35073 1.00000
F48 F 0.80058 0.95441 0.14927 1.00000
F49 F 0.66935 0.05521 0.73728 1.00000
F50 F 0.16935 0.94479 0.76272 1.00000
F51 F 0.33065 0.94479 0.26272 1.00000
F52 F 0.83065 0.05521 0.23728 1.00000
