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Sr8Hg6Pd

Alexandria ALEX

Alex-ID: agm072960185 · Space group: R-3 (#148)

Basic Information

Formula
Sr8Hg6Pd
Alex-ID
agm072960185
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
558.24
ų
Cell a
8.6224
Å
Cell b
8.6224
Å
Cell c
8.6224
Å
α angle
71.34
°
β angle
71.34
°
γ angle
71.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8Hg6Pd
Sr
8.00 · 53.3%
Hg
6.00 · 40.0%
Pd
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1032
eV/atom
Formation energy
-0.4120
eV/atom
Corrected total energy
-27.0551
eV
Raw total energy
-27.0551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
11.7622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Sr2HgPd2 Sr4Hg3 SrHg

Computed at

2024-10-07 08:15:47.933850

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: agm072960185).

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 agm072960185
data_agm072960185
_cell_length_a     8.62241
_cell_length_b     8.62241
_cell_length_c     8.62241
_cell_angle_alpha  71.33764
_cell_angle_beta   71.33764
_cell_angle_gamma  71.33764
_cell_volume       558.23927
_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 0.33280 0.33280 0.33280 1.00000
  Sr2 Sr 0.66720 0.66720 0.66720 1.00000
  Sr3 Sr 0.84180 0.10066 0.33560 1.00000
  Sr4 Sr 0.33560 0.84180 0.10066 1.00000
  Sr5 Sr 0.10066 0.33560 0.84180 1.00000
  Sr6 Sr 0.15820 0.89934 0.66440 1.00000
  Sr7 Sr 0.66440 0.15820 0.89934 1.00000
  Sr8 Sr 0.89934 0.66440 0.15820 1.00000
  Hg1 Hg 0.06460 0.67729 0.46534 1.00000
  Hg2 Hg 0.46534 0.06460 0.67729 1.00000
  Hg3 Hg 0.67729 0.46534 0.06460 1.00000
  Hg4 Hg 0.93540 0.32271 0.53466 1.00000
  Hg5 Hg 0.53466 0.93540 0.32271 1.00000
  Hg6 Hg 0.32271 0.53466 0.93540 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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