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SnB(Pd3Pb)2

Alexandria ALEX

Alex-ID: agm004928906 · Space group: P-1 (#2)

Basic Information

Formula
SnB(Pd3Pb)2
Alex-ID
agm004928906
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
185.16
ų
Cell a
5.8235
Å
Cell b
7.0155
Å
Cell c
7.3703
Å
α angle
46.06
°
β angle
65.99
°
γ angle
87.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnB(Pd3Pb)2
Sn
1.00 · 10.0%
B
1.00 · 10.0%
Pd
6.00 · 60.0%
Pb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0722
eV/atom
Formation energy
-0.2717
eV/atom
Corrected total energy
-51.9707
eV
Raw total energy
-51.9707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_468_spg2

Decomposition

SnPd3 BPd2 B PdPb

Computed at

2022-07-21 11:01:56.558429

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: agm004928906).

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 agm004928906
data_agm004928906
_cell_length_a     5.82354
_cell_length_b     7.01552
_cell_length_c     7.37034
_cell_angle_alpha  46.05919
_cell_angle_beta   65.99205
_cell_angle_gamma  87.20480
_cell_volume       185.15641
_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 1.00000 1.00000 0.00000 1.00000
  B1 B 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.27502 0.37487 0.40004 1.00000
  Pd2 Pd 0.83451 0.78301 0.84644 1.00000
  Pd3 Pd 0.33659 0.81611 0.81622 1.00000
  Pd4 Pd 0.66340 0.18388 0.18378 1.00000
  Pd5 Pd 0.16548 0.21699 0.15356 1.00000
  Pd6 Pd 0.72498 0.62513 0.59996 1.00000
  Pb1 Pb 0.74744 0.31119 0.47704 1.00000
  Pb2 Pb 0.25256 0.68881 0.52295 1.00000
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