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Sr2SbPd6

Alexandria ALEX

Alex-ID: agm005753555 · Space group: C2/m (#12)

Basic Information

Formula
Sr2SbPd6
Alex-ID
agm005753555
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.13
ų
Cell a
5.8995
Å
Cell b
5.9296
Å
Cell c
6.3484
Å
α angle
77.07
°
β angle
90.00
°
γ angle
119.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2SbPd6
Sr
2.00 · 22.2%
Sb
1.00 · 11.1%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-0.5780
eV/atom
Corrected total energy
-43.8605
eV
Raw total energy
-43.8605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4516
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

SrPd3 Sr2(SbPd3)3 SrPd2

Computed at

2023-07-09 14:59:28.864390

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: agm005753555).

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 agm005753555
data_agm005753555
_cell_length_a     5.89949
_cell_length_b     5.92960
_cell_length_c     6.34843
_cell_angle_alpha  77.06752
_cell_angle_beta   90.00000
_cell_angle_gamma  119.83217
_cell_volume       186.12805
_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
  Sr1 Sr 0.63833 0.27666 0.17153 1.00000
  Sr2 Sr 0.36167 0.72334 0.82847 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.88048 0.28328 0.68013 1.00000
  Pd2 Pd 0.88144 0.76287 0.67881 1.00000
  Pd3 Pd 0.40280 0.28328 0.68013 1.00000
  Pd4 Pd 0.11952 0.71672 0.31987 1.00000
  Pd5 Pd 0.11856 0.23713 0.32119 1.00000
  Pd6 Pd 0.59720 0.71672 0.31987 1.00000
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