SnH12Pd(Br3N2)2
Alexandria ALEXAlex-ID: agm006327079 · Space group: Cmce (#64)
Basic Information
Formula
SnH12Pd(Br3N2)2
Alex-ID
agm006327079
Elements
5
Sites
48
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
845.06
ų
Cell a
8.4024
Å
Cell b
8.4024
Å
Cell c
12.0448
Å
α angle
90.00
°
β angle
90.00
°
γ angle
96.40
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SnH12Pd(Br3N2)2
Sn
2.00 · 4.2%
H
24.00 · 50.0%
Pd
2.00 · 4.2%
Br
12.00 · 25.0%
N
8.00 · 16.7%
Energy & Stability
Energy above hull
0.0154
eV/atom
Formation energy
-0.6419
eV/atom
Corrected total energy
-210.6497
eV
Raw total energy
-210.6497
eV
Electronic Structure
Indirect band gap
1.4953
eV
Direct band gap
1.5225
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0655
μB
Additional Information
Prototype ID
ABC4D6E12_0_spg64
Decomposition
SnH4Br3N SnBr4 SnPd3 Pd(BrN)2 H4BrN
Computed at
2025-01-30 07:03:44
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: agm006327079).
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 agm006327079
data_agm006327079
_cell_length_a 8.40238
_cell_length_b 8.40238
_cell_length_c 12.04482
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 96.40218
_cell_volume 845.06164
_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 0.00000 0.00000 0.00000 1.00000
Sn2 Sn 0.50000 0.50000 0.50000 1.00000
H1 H 0.33071 0.51773 0.81656 1.00000
H2 H 0.48227 0.66929 0.18344 1.00000
H3 H 0.98227 0.16929 0.31656 1.00000
H4 H 0.83071 0.01773 0.68344 1.00000
H5 H 0.66929 0.48227 0.18344 1.00000
H6 H 0.51773 0.33071 0.81656 1.00000
H7 H 0.01773 0.83071 0.68344 1.00000
H8 H 0.16929 0.98227 0.31656 1.00000
H9 H 0.28718 0.66155 0.90122 1.00000
H10 H 0.33845 0.71282 0.09878 1.00000
H11 H 0.83845 0.21282 0.40122 1.00000
H12 H 0.78718 0.16155 0.59878 1.00000
H13 H 0.71282 0.33845 0.09878 1.00000
H14 H 0.66155 0.28718 0.90122 1.00000
H15 H 0.16155 0.78718 0.59878 1.00000
H16 H 0.21282 0.83845 0.40122 1.00000
H17 H 0.20754 0.47295 0.92137 1.00000
H18 H 0.52705 0.79246 0.07863 1.00000
H19 H 0.02705 0.29246 0.42137 1.00000
H20 H 0.70754 0.97295 0.57863 1.00000
H21 H 0.79246 0.52705 0.07863 1.00000
H22 H 0.47295 0.20754 0.92137 1.00000
H23 H 0.97295 0.70754 0.57863 1.00000
H24 H 0.29246 0.02705 0.42137 1.00000
Pd1 Pd 0.50000 0.50000 0.00000 1.00000
Pd2 Pd 0.00000 0.00000 0.50000 1.00000
Br1 Br 0.04240 0.74122 0.12019 1.00000
Br2 Br 0.25878 0.95760 0.87981 1.00000
Br3 Br 0.75878 0.45760 0.62019 1.00000
Br4 Br 0.54240 0.24122 0.37981 1.00000
Br5 Br 0.95760 0.25878 0.87981 1.00000
Br6 Br 0.74122 0.04240 0.12019 1.00000
Br7 Br 0.24122 0.54240 0.37981 1.00000
Br8 Br 0.45760 0.75878 0.62019 1.00000
Br9 Br 0.81939 0.81939 0.85934 1.00000
Br10 Br 0.18061 0.18061 0.14066 1.00000
Br11 Br 0.68061 0.68061 0.35934 1.00000
Br12 Br 0.31939 0.31939 0.64066 1.00000
N1 N 0.31028 0.54369 0.89847 1.00000
N2 N 0.45631 0.68972 0.10153 1.00000
N3 N 0.95631 0.18972 0.39847 1.00000
N4 N 0.81028 0.04369 0.60153 1.00000
N5 N 0.68972 0.45631 0.10153 1.00000
N6 N 0.54369 0.31028 0.89847 1.00000
N7 N 0.04369 0.81028 0.60153 1.00000
N8 N 0.18972 0.95631 0.39847 1.00000
