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Sr3Hg

Alexandria ALEX

Alex-ID: agm091314404 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Sr3Hg
Alex-ID
agm091314404
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
652.75
ų
Cell a
7.7569
Å
Cell b
7.7569
Å
Cell c
12.5270
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Hg
Sr
12.00 · 75.0%
Hg
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1927
eV/atom
Formation energy
-0.0961
eV/atom
Corrected total energy
-23.2559
eV
Raw total energy
-23.2559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
25.4625
Total magnetisation
0.0066
μB

Additional Information

Prototype ID

AB3_5_spg194

Decomposition

Sr4Hg3 Sr

Computed at

2025-04-06 14:10:56

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: agm091314404).

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 agm091314404
data_agm091314404
_cell_length_a     7.75686
_cell_length_b     7.75686
_cell_length_c     12.52697
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       652.75151
_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 0.50000 0.00000 1.00000
  Sr2 Sr 0.50000 0.00000 0.50000 1.00000
  Sr3 Sr 0.50000 0.50000 0.00000 1.00000
  Sr4 Sr 0.00000 0.50000 0.50000 1.00000
  Sr5 Sr 0.50000 0.00000 0.00000 1.00000
  Sr6 Sr 0.50000 0.50000 0.50000 1.00000
  Sr7 Sr 0.16138 0.32276 0.25000 1.00000
  Sr8 Sr 0.83862 0.67724 0.75000 1.00000
  Sr9 Sr 0.83862 0.16138 0.75000 1.00000
  Sr10 Sr 0.16138 0.83862 0.25000 1.00000
  Sr11 Sr 0.67724 0.83862 0.25000 1.00000
  Sr12 Sr 0.32276 0.16138 0.75000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.33333 0.66667 0.75000 1.00000
  Hg4 Hg 0.66667 0.33333 0.25000 1.00000
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