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SnSbPd2

Alexandria ALEX

Alex-ID: agm005689322 · Space group: Pbcm (#57)

Basic Information

Formula
SnSbPd2
Alex-ID
agm005689322
Elements
3
Sites
16
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
333.48
ų
Cell a
5.7033
Å
Cell b
7.1666
Å
Cell c
8.1589
Å
α angle
90.00
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnSbPd2
Sn
4.00 · 25.0%
Sb
4.00 · 25.0%
Pd
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.4811
eV/atom
Corrected total energy
-81.7411
eV
Raw total energy
-81.7411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0474
eV
DOS at Fermi level
7.5524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8202_spg33

Decomposition

SbPd SnPd

Computed at

2023-07-13 06:41:51.234235

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: agm005689322).

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 agm005689322
data_agm005689322
_cell_length_a     5.70330
_cell_length_b     7.16657
_cell_length_c     8.15890
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99399
_cell_angle_gamma  90.00000
_cell_volume       333.47984
_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 0.25047 0.41656 0.12350 1.00000
  Sn2 Sn 0.24953 0.91656 0.87650 1.00000
  Sn3 Sn 0.75047 0.08344 0.12350 1.00000
  Sn4 Sn 0.74953 0.58344 0.87650 1.00000
  Sb1 Sb 0.75051 0.07826 0.62728 1.00000
  Sb2 Sb 0.25051 0.42174 0.62728 1.00000
  Sb3 Sb 0.24949 0.92174 0.37272 1.00000
  Sb4 Sb 0.74949 0.57826 0.37272 1.00000
  Pd1 Pd 0.49979 0.75030 0.12694 1.00000
  Pd2 Pd 0.99979 0.74970 0.12694 1.00000
  Pd3 Pd 0.00026 0.25046 0.37729 1.00000
  Pd4 Pd 0.00021 0.25030 0.87306 1.00000
  Pd5 Pd 0.99974 0.74954 0.62271 1.00000
  Pd6 Pd 0.49974 0.75046 0.62271 1.00000
  Pd7 Pd 0.50021 0.24970 0.87306 1.00000
  Pd8 Pd 0.50026 0.24954 0.37729 1.00000
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