Navigation

HEAS Data Platform · Materials Science Database

Sr8ZnPd2

Alexandria ALEX

Alex-ID: agm005999750 · Space group: P-3m1 (#164)

Basic Information

Formula
Sr8ZnPd2
Alex-ID
agm005999750
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
521.58
ų
Cell a
6.4400
Å
Cell b
9.6714
Å
Cell c
9.6708
Å
α angle
120.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8ZnPd2
Sr
8.00 · 72.7%
Zn
1.00 · 9.1%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2118
eV/atom
Formation energy
-0.1005
eV/atom
Corrected total energy
-26.2851
eV
Raw total energy
-26.2851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.4934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_139_spg164

Decomposition

Sr2ZnPd Sr6Pd

Computed at

2023-10-02 01:37:51

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: agm005999750).

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 agm005999750
data_agm005999750
_cell_length_a     6.44003
_cell_length_b     9.67143
_cell_length_c     9.67079
_cell_angle_alpha  120.01053
_cell_angle_beta   89.99929
_cell_angle_gamma  90.00153
_cell_volume       521.58494
_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 0.24812 0.66666 0.33327 1.00000
  Sr2 Sr 0.75188 0.33334 0.66670 1.00000
  Sr3 Sr 0.74694 0.83809 0.16009 1.00000
  Sr4 Sr 0.25304 0.16013 0.32205 1.00000
  Sr5 Sr 0.25308 0.67798 0.83804 1.00000
  Sr6 Sr 0.25306 0.16193 0.83989 1.00000
  Sr7 Sr 0.74696 0.83986 0.67792 1.00000
  Sr8 Sr 0.74692 0.32202 0.16195 1.00000
  Zn1 Zn 0.00000 0.00000 1.00000 1.00000
  Pd1 Pd 0.25013 0.33335 0.66672 1.00000
  Pd2 Pd 0.74987 0.66665 0.33327 1.00000
Get direct link