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Sr2Hg

Alexandria ALEX

Alex-ID: agm034998271 · Space group: P6/mmm (#191)

Basic Information

Formula
Sr2Hg
Alex-ID
agm034998271
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
268.95
ų
Cell a
8.2291
Å
Cell b
8.2291
Å
Cell c
4.5904
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Hg
Sr
4.00 · 66.7%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1299
eV/atom
Formation energy
-0.2551
eV/atom
Corrected total energy
-9.0107
eV
Raw total energy
-9.0107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
6.2975
Total magnetisation
0.4528
μB

Additional Information

Prototype ID

AB2_6916_spg12

Decomposition

Sr4Hg3 Sr

Computed at

2025-04-04 09:46:32

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: agm034998271).

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 agm034998271
data_agm034998271
_cell_length_a     8.22906
_cell_length_b     8.22906
_cell_length_c     4.59042
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.09480
_cell_volume       268.94775
_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 0.50000 1.00000
  Sr2 Sr 0.50000 0.00000 0.00000 1.00000
  Sr3 Sr 0.50000 0.50000 0.00000 1.00000
  Sr4 Sr 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.66644 0.33356 0.50000 1.00000
  Hg2 Hg 0.33356 0.66644 0.50000 1.00000
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