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SrHgPbAu2

Alexandria ALEX

Alex-ID: agm058317288 · Space group: I-4m2 (#119)

Basic Information

Formula
SrHgPbAu2
Alex-ID
agm058317288
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
134.71
ų
Cell a
7.3564
Å
Cell b
7.3564
Å
Cell c
7.3564
Å
α angle
144.32
°
β angle
144.32
°
γ angle
51.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrHgPbAu2
Sr
1.00 · 20.0%
Hg
1.00 · 20.0%
Pb
1.00 · 20.0%
Au
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
-0.3992
eV/atom
Corrected total energy
-14.3093
eV
Raw total energy
-14.3093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_37_spg107

Decomposition

SrAu2 Pb Hg

Computed at

2025-04-16 18:11:44

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: agm058317288).

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 agm058317288
data_agm058317288
_cell_length_a     7.35635
_cell_length_b     7.35635
_cell_length_c     7.35635
_cell_angle_alpha  144.31873
_cell_angle_beta   144.31873
_cell_angle_gamma  51.35095
_cell_volume       134.70781
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.25000 0.75000 0.50000 1.00000
  Pb1 Pb 0.75000 0.25000 0.50000 1.00000
  Au1 Au 0.60134 0.60134 0.00000 1.00000
  Au2 Au 0.39866 0.39866 0.00000 1.00000
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