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Sr3(HgPd)4

Alexandria ALEX

Alex-ID: agm005702471 · Space group: Immm (#71)

Basic Information

Formula
Sr3(HgPd)4
Alex-ID
agm005702471
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
271.01
ų
Cell a
4.4423
Å
Cell b
7.9650
Å
Cell c
8.9141
Å
α angle
116.54
°
β angle
104.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(HgPd)4
Sr
3.00 · 27.3%
Hg
4.00 · 36.4%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
-0.4966
eV/atom
Corrected total energy
-32.7466
eV
Raw total energy
-32.7466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0279
eV
DOS at Fermi level
3.6090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

SrHg2Pd SrHgPd SrHg2Pd3

Computed at

2023-06-29 22:48:46.183054

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: agm005702471).

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 agm005702471
data_agm005702471
_cell_length_a     4.44229
_cell_length_b     7.96496
_cell_length_c     8.91410
_cell_angle_alpha  116.53616
_cell_angle_beta   104.42851
_cell_angle_gamma  90.00000
_cell_volume       271.01228
_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 0.12650 0.12650 0.25300 1.00000
  Sr2 Sr 0.87350 0.87350 0.74700 1.00000
  Sr3 Sr 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.33214 0.13554 0.66429 1.00000
  Hg2 Hg 0.66786 0.47125 0.33571 1.00000
  Hg3 Hg 0.66786 0.86446 0.33571 1.00000
  Hg4 Hg 0.33214 0.52875 0.66429 1.00000
  Pd1 Pd 0.22025 0.72025 0.44050 1.00000
  Pd2 Pd 0.77975 0.27975 0.55950 1.00000
  Pd3 Pd 0.50000 0.82533 0.00000 1.00000
  Pd4 Pd 0.50000 0.17467 1.00000 1.00000
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