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Sn(BPd3)2

Alexandria ALEX

Alex-ID: agm003498321 · Space group: C2/m (#12)

Basic Information

Formula
Sn(BPd3)2
Alex-ID
agm003498321
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.53
ų
Cell a
3.2125
Å
Cell b
4.7374
Å
Cell c
9.4163
Å
α angle
97.47
°
β angle
90.00
°
γ angle
109.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn(BPd3)2
Sn
1.00 · 11.1%
B
2.00 · 22.2%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
-0.2861
eV/atom
Corrected total energy
-51.0900
eV
Raw total energy
-51.0900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0346
eV
DOS at Fermi level
3.1334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_788_spg12

Decomposition

SnPd3 BPd2 B

Computed at

2022-02-23 11:32:20.736484

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: agm003498321).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003498321
data_agm003498321
_cell_length_a     3.21254
_cell_length_b     4.73744
_cell_length_c     9.41634
_cell_angle_alpha  97.46530
_cell_angle_beta   90.00000
_cell_angle_gamma  109.81955
_cell_volume       133.52846
_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 0.50000 1.00000
  B1 B 0.69875 0.39750 0.84872 1.00000
  B2 B 0.30125 0.60250 0.15128 1.00000
  Pd1 Pd 0.04466 0.08932 0.79342 1.00000
  Pd2 Pd 0.65409 0.30817 0.07137 1.00000
  Pd3 Pd 0.34591 0.69183 0.92863 1.00000
  Pd4 Pd 0.73731 0.47462 0.63214 1.00000
  Pd5 Pd 0.26269 0.52538 0.36786 1.00000
  Pd6 Pd 0.95534 0.91068 0.20658 1.00000
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