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SnBi2Sb2Pd7

Alexandria ALEX

Alex-ID: agm004592641 · Space group: I4/mmm (#139)

Basic Information

Formula
SnBi2Sb2Pd7
Alex-ID
agm004592641
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
260.91
ų
Cell a
3.9692
Å
Cell b
3.9692
Å
Cell c
16.7938
Å
α angle
83.26
°
β angle
83.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnBi2Sb2Pd7
Sn
1.00 · 8.3%
Bi
2.00 · 16.7%
Sb
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0965
eV/atom
Formation energy
-0.3331
eV/atom
Corrected total energy
-60.3568
eV
Raw total energy
-60.3568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
3.3963
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_158_spg139

Decomposition

Sn2SbPd6 Bi2Pd Sb8Pd11 BiPd

Computed at

2022-06-26 04:12:08.076804

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: agm004592641).

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 agm004592641
data_agm004592641
_cell_length_a     3.96917
_cell_length_b     3.96917
_cell_length_c     16.79377
_cell_angle_alpha  83.26415
_cell_angle_beta   83.26415
_cell_angle_gamma  89.99876
_cell_volume       260.90969
_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
  Bi1 Bi 0.61814 0.61814 0.76076 1.00000
  Bi2 Bi 0.38186 0.38186 0.23924 1.00000
  Sb1 Sb 0.78361 0.78361 0.43229 1.00000
  Sb2 Sb 0.21639 0.21639 0.56771 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.29645 0.29645 0.40637 1.00000
  Pd3 Pd 0.70355 0.70355 0.59363 1.00000
  Pd4 Pd 0.93861 0.43870 0.12481 1.00000
  Pd5 Pd 0.43870 0.93861 0.12481 1.00000
  Pd6 Pd 0.56130 0.06139 0.87519 1.00000
  Pd7 Pd 0.06139 0.56130 0.87519 1.00000
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