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SnP2Pd7Pb2

Alexandria ALEX

Alex-ID: agm004592661 · Space group: C2/m (#12)

Basic Information

Formula
SnP2Pd7Pb2
Alex-ID
agm004592661
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.30
ų
Cell a
4.1109
Å
Cell b
4.1109
Å
Cell c
13.3133
Å
α angle
83.73
°
β angle
83.73
°
γ angle
89.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnP2Pd7Pb2
Sn
1.00 · 8.3%
P
2.00 · 16.7%
Pd
7.00 · 58.3%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0697
eV/atom
Formation energy
-0.3668
eV/atom
Corrected total energy
-62.9912
eV
Raw total energy
-62.9912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
5.8521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_14_spg139

Decomposition

PPd3Pb2 SnPPd5 PdPb2 P2Pd

Computed at

2022-06-26 04:25:12.990560

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: agm004592661).

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 agm004592661
data_agm004592661
_cell_length_a     4.11086
_cell_length_b     4.11086
_cell_length_c     13.31330
_cell_angle_alpha  83.73236
_cell_angle_beta   83.73236
_cell_angle_gamma  89.31438
_cell_volume       222.30195
_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
  P1 P 0.58485 0.58485 0.75562 1.00000
  P2 P 0.41515 0.41515 0.24438 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.37741 0.37741 0.42140 1.00000
  Pd3 Pd 0.62259 0.62259 0.57860 1.00000
  Pd4 Pd 0.94513 0.44563 0.15380 1.00000
  Pd5 Pd 0.44563 0.94513 0.15380 1.00000
  Pd6 Pd 0.55437 0.05487 0.84620 1.00000
  Pd7 Pd 0.05487 0.55437 0.84620 1.00000
  Pb1 Pb 0.89404 0.89404 0.37126 1.00000
  Pb2 Pb 0.10596 0.10596 0.62874 1.00000
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