Navigation

HEAS Data Platform · Materials Science Database

Sr4HgPd

Alexandria ALEX

Alex-ID: agm005809972 · Space group: C2/c (#15)

Basic Information

Formula
Sr4HgPd
Alex-ID
agm005809972
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
451.07
ų
Cell a
7.2355
Å
Cell b
8.3349
Å
Cell c
8.3349
Å
α angle
111.97
°
β angle
98.11
°
γ angle
98.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4HgPd
Sr
8.00 · 66.7%
Hg
2.00 · 16.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0568
eV/atom
Formation energy
-0.3834
eV/atom
Corrected total energy
-29.2245
eV
Raw total energy
-29.2245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0538
eV
DOS at Fermi level
9.1712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Sr5Pd2 Sr6Pd Sr4Hg3

Computed at

2023-07-31 09:24:54.032184

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: agm005809972).

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 agm005809972
data_agm005809972
_cell_length_a     7.23550
_cell_length_b     8.33487
_cell_length_c     8.33487
_cell_angle_alpha  111.97143
_cell_angle_beta   98.11270
_cell_angle_gamma  98.11267
_cell_volume       451.06681
_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 0.92964 0.62703 0.77893 1.00000
  Sr2 Sr 0.03230 0.92910 0.27049 1.00000
  Sr3 Sr 0.57036 0.22107 0.37297 1.00000
  Sr4 Sr 0.46770 0.72951 0.07090 1.00000
  Sr5 Sr 0.53230 0.27049 0.92910 1.00000
  Sr6 Sr 0.42964 0.77893 0.62703 1.00000
  Sr7 Sr 0.96770 0.07090 0.72951 1.00000
  Sr8 Sr 0.07036 0.37297 0.22107 1.00000
  Hg1 Hg 0.75000 0.63006 0.36994 1.00000
  Hg2 Hg 0.25000 0.36994 0.63006 1.00000
  Pd1 Pd 0.25000 0.99861 0.00139 1.00000
  Pd2 Pd 0.75000 0.00139 0.99861 1.00000
Get direct link