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HEAS Data Platform · Materials Science Database

Sr4Sb8Pd3

Alexandria ALEX

Alex-ID: agm005708192 · Space group: P-4m2 (#115)

Basic Information

Formula
Sr4Sb8Pd3
Alex-ID
agm005708192
Elements
3
Sites
15
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
435.35
ų
Cell a
4.5500
Å
Cell b
4.5500
Å
Cell c
21.0286
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Sb8Pd3
Sr
4.00 · 26.7%
Sb
8.00 · 53.3%
Pd
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0842
eV/atom
Formation energy
-0.6424
eV/atom
Corrected total energy
-64.9524
eV
Raw total energy
-64.9524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0546
eV
DOS at Fermi level
10.9932
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_1_spg115

Decomposition

Sr2Sb3 Sb2Pd Sr(SbPd)2

Computed at

2023-06-29 18:58:17.969940

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: agm005708192).

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 agm005708192
data_agm005708192
_cell_length_a     4.55004
_cell_length_b     4.55004
_cell_length_c     21.02864
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       435.35390
_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 0.50000 0.00000 0.37304 1.00000
  Sr2 Sr 0.50000 0.00000 0.87856 1.00000
  Sr3 Sr 0.00000 0.50000 0.12144 1.00000
  Sr4 Sr 0.00000 0.50000 0.62696 1.00000
  Sb1 Sb 0.50000 0.00000 0.05918 1.00000
  Sb2 Sb 0.50000 0.00000 0.56777 1.00000
  Sb3 Sb 0.00000 0.50000 0.43223 1.00000
  Sb4 Sb 0.00000 0.50000 0.94082 1.00000
  Sb5 Sb 0.50000 0.50000 0.24912 1.00000
  Sb6 Sb 0.50000 0.50000 0.75088 1.00000
  Sb7 Sb 0.00000 0.00000 0.24709 1.00000
  Sb8 Sb 0.00000 0.00000 0.75291 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
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