Navigation

HEAS Data Platform · Materials Science Database

Sr(SbPd2)6

Alexandria ALEX

Alex-ID: agm003686355 · Space group: R-3m (#166)

Basic Information

Formula
Sr(SbPd2)6
Alex-ID
agm003686355
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
384.31
ų
Cell a
7.5726
Å
Cell b
7.5726
Å
Cell c
7.5726
Å
α angle
104.42
°
β angle
104.42
°
γ angle
104.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(SbPd2)6
Sr
1.00 · 5.3%
Sb
6.00 · 31.6%
Pd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1368
eV/atom
Formation energy
-0.4005
eV/atom
Corrected total energy
-96.3482
eV
Raw total energy
-96.3482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
8.3849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_23_spg166

Decomposition

Sb3Pd8 Sr2Sb7Pd12 Sb8Pd11

Computed at

2022-04-13 07:06:25.734717

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: agm003686355).

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 agm003686355
data_agm003686355
_cell_length_a     7.57264
_cell_length_b     7.57264
_cell_length_c     7.57264
_cell_angle_alpha  104.41576
_cell_angle_beta   104.41576
_cell_angle_gamma  104.41576
_cell_volume       384.30745
_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 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.68532 0.26301 0.26301 1.00000
  Sb2 Sb 0.26301 0.26301 0.68532 1.00000
  Sb3 Sb 0.26301 0.68532 0.26301 1.00000
  Sb4 Sb 0.73699 0.73699 0.31468 1.00000
  Sb5 Sb 0.31468 0.73699 0.73699 1.00000
  Sb6 Sb 0.73699 0.31468 0.73699 1.00000
  Pd1 Pd 0.88112 0.11888 0.50000 1.00000
  Pd2 Pd 0.86392 0.60585 0.60585 1.00000
  Pd3 Pd 0.60585 0.60585 0.86392 1.00000
  Pd4 Pd 0.39415 0.13608 0.39415 1.00000
  Pd5 Pd 0.39415 0.39415 0.13608 1.00000
  Pd6 Pd 0.13608 0.39415 0.39415 1.00000
  Pd7 Pd 0.11888 0.50000 0.88112 1.00000
  Pd8 Pd 0.50000 0.88112 0.11888 1.00000
  Pd9 Pd 0.11888 0.88112 0.50000 1.00000
  Pd10 Pd 0.88112 0.50000 0.11888 1.00000
  Pd11 Pd 0.50000 0.11888 0.88112 1.00000
  Pd12 Pd 0.60585 0.86392 0.60585 1.00000
Get direct link