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Sr3Hg2Pt

Alexandria ALEX

Alex-ID: agm005707685 · Space group: Cmmm (#65)

Basic Information

Formula
Sr3Hg2Pt
Alex-ID
agm005707685
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
354.23
ų
Cell a
5.4838
Å
Cell b
8.6925
Å
Cell c
7.8310
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Hg2Pt
Sr
6.00 · 50.0%
Hg
4.00 · 33.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0442
eV/atom
Formation energy
-0.5549
eV/atom
Corrected total energy
-30.4152
eV
Raw total energy
-30.4152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
9.7828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

SrHg SrPt

Computed at

2023-08-29 22:14:50.257448

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: agm005707685).

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 agm005707685
data_agm005707685
_cell_length_a     5.48379
_cell_length_b     8.69248
_cell_length_c     7.83097
_cell_angle_alpha  90.00094
_cell_angle_beta   90.00299
_cell_angle_gamma  71.61305
_cell_volume       354.22816
_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 0.82713 0.34583 0.77030 1.00000
  Sr2 Sr 0.49998 1.00000 0.23909 1.00000
  Sr3 Sr 0.17287 0.65417 0.22970 1.00000
  Sr4 Sr 0.82703 0.34583 0.22970 1.00000
  Sr5 Sr 0.17297 0.65417 0.77030 1.00000
  Sr6 Sr 0.50002 0.00000 0.76091 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.33376 0.33248 0.50000 1.00000
  Hg4 Hg 0.66624 0.66752 0.50000 1.00000
  Pt1 Pt 0.34079 0.31841 1.00000 1.00000
  Pt2 Pt 0.65921 0.68159 0.00000 1.00000
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