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SnSb2Pd7Pb2

Alexandria ALEX

Alex-ID: agm004592639 · Space group: C2/m (#12)

Basic Information

Formula
SnSb2Pd7Pb2
Alex-ID
agm004592639
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.62
ų
Cell a
3.9929
Å
Cell b
3.9929
Å
Cell c
16.3448
Å
α angle
80.01
°
β angle
80.01
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnSb2Pd7Pb2
Sn
1.00 · 8.3%
Sb
2.00 · 16.7%
Pd
7.00 · 58.3%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1288
eV/atom
Formation energy
-0.2860
eV/atom
Corrected total energy
-59.4455
eV
Raw total energy
-59.4455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
5.4380
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_153_spg12

Decomposition

Sn2SbPd6 Sb3Pd8 SbPd3Pb2 Sb8Pd11

Computed at

2022-06-26 04:06:23.780385

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: agm004592639).

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 agm004592639
data_agm004592639
_cell_length_a     3.99293
_cell_length_b     3.99293
_cell_length_c     16.34477
_cell_angle_alpha  80.01260
_cell_angle_beta   80.01260
_cell_angle_gamma  90.08108
_cell_volume       252.62163
_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
  Sb1 Sb 0.72200 0.72200 0.41511 1.00000
  Sb2 Sb 0.27800 0.27800 0.58489 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.21767 0.21767 0.42678 1.00000
  Pd3 Pd 0.78233 0.78233 0.57322 1.00000
  Pd4 Pd 0.90815 0.40819 0.12845 1.00000
  Pd5 Pd 0.40819 0.90815 0.12845 1.00000
  Pd6 Pd 0.59181 0.09185 0.87155 1.00000
  Pd7 Pd 0.09185 0.59181 0.87155 1.00000
  Pb1 Pb 0.67983 0.67983 0.74821 1.00000
  Pb2 Pb 0.32017 0.32017 0.25179 1.00000
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