SnPH6CBr3
Alexandria ALEXAlex-ID: agm006334802 · Space group: P1 (#1)
Basic Information
Formula
SnPH6CBr3
Alex-ID
agm006334802
Elements
5
Sites
48
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,028.20
ų
Cell a
7.8762
Å
Cell b
8.6751
Å
Cell c
15.2414
Å
α angle
85.42
°
β angle
86.90
°
γ angle
82.50
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SnPH6CBr3
Sn
4.00 · 8.3%
P
4.00 · 8.3%
H
24.00 · 50.0%
C
4.00 · 8.3%
Br
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0043
eV/atom
Formation energy
-0.4372
eV/atom
Corrected total energy
-193.3605
eV
Raw total energy
-193.3605
eV
Electronic Structure
Indirect band gap
3.0983
eV
Direct band gap
3.1465
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD3E6_35_spg1
Decomposition
SnPH6CBr3
Computed at
2025-01-12 18:31:36
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: agm006334802).
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 agm006334802
data_agm006334802
_cell_length_a 7.87621
_cell_length_b 8.67512
_cell_length_c 15.24138
_cell_angle_alpha 85.41871
_cell_angle_beta 86.90321
_cell_angle_gamma 82.50386
_cell_volume 1028.19740
_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 0.42314 0.75926 0.25397 1.00000
Sn2 Sn 0.58690 0.25311 0.75041 1.00000
Sn3 Sn 0.92589 0.74377 0.25928 1.00000
Sn4 Sn 0.09168 0.24071 0.74724 1.00000
P1 P 0.75538 0.18641 0.03620 1.00000
P2 P 0.73359 0.71115 0.55009 1.00000
P3 P 0.16986 0.21601 0.38759 1.00000
P4 P 0.27742 0.69031 0.86396 1.00000
H1 H 0.63350 0.19681 0.18312 1.00000
H2 H 0.68666 0.38380 0.13821 1.00000
H3 H 0.49928 0.31103 0.10403 1.00000
H4 H 0.92511 0.13954 0.06236 1.00000
H5 H 0.69059 0.04969 0.01719 1.00000
H6 H 0.76294 0.28853 0.95905 1.00000
H7 H 0.84444 0.72762 0.69091 1.00000
H8 H 0.96989 0.81752 0.60328 1.00000
H9 H 0.76799 0.91652 0.64087 1.00000
H10 H 0.82703 0.56848 0.52859 1.00000
H11 H 0.57328 0.67414 0.58643 1.00000
H12 H 0.70163 0.80831 0.47210 1.00000
H13 H 0.27587 0.31533 0.51270 1.00000
H14 H 0.44329 0.26244 0.43126 1.00000
H15 H 0.29873 0.44038 0.41440 1.00000
H16 H 0.15716 0.06604 0.42876 1.00000
H17 H 0.00268 0.29831 0.38587 1.00000
H18 H 0.22389 0.19344 0.29938 1.00000
H19 H 0.22738 0.67339 0.02082 1.00000
H20 H 0.36292 0.81848 0.98454 1.00000
H21 H 0.13648 0.85747 0.96931 1.00000
H22 H 0.42690 0.58157 0.86038 1.00000
H23 H 0.13780 0.61351 0.84630 1.00000
H24 H 0.29354 0.80908 0.79555 1.00000
C1 C 0.63171 0.27880 0.12418 1.00000
C2 C 0.83997 0.80246 0.62920 1.00000
C3 C 0.31166 0.31885 0.44206 1.00000
C4 C 0.24795 0.76742 0.97015 1.00000
Br1 Br 0.17586 0.51462 0.19430 1.00000
Br2 Br 0.76658 0.48033 0.82295 1.00000
Br3 Br 0.59169 0.98295 0.33263 1.00000
Br4 Br 0.34955 0.02168 0.67437 1.00000
Br5 Br 0.65243 0.75706 0.10547 1.00000
Br6 Br 0.37993 0.23742 0.90566 1.00000
Br7 Br 0.10965 0.75711 0.41355 1.00000
Br8 Br 0.90442 0.25902 0.59466 1.00000
Br9 Br 0.18153 0.99144 0.17372 1.00000
Br10 Br 0.90824 0.00939 0.83626 1.00000
Br11 Br 0.73190 0.51548 0.34195 1.00000
Br12 Br 0.35206 0.49633 0.67322 1.00000
