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SrSiHg

Alexandria ALEX

Alex-ID: agm003204292 · Space group: C2/m (#12)

Basic Information

Formula
SrSiHg
Alex-ID
agm003204292
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.99
ų
Cell a
8.6806
Å
Cell b
3.9281
Å
Cell c
6.3280
Å
α angle
128.36
°
β angle
94.42
°
γ angle
103.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSiHg
Sr
2.00 · 33.3%
Si
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-0.4076
eV/atom
Corrected total energy
-17.3926
eV
Raw total energy
-17.3926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1650
eV
DOS at Fermi level
2.2493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_13_spg8

Decomposition

SrSi2 SrHg2

Computed at

2021-12-03 05:22:15.240935

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: agm003204292).

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 agm003204292
data_agm003204292
_cell_length_a     8.68058
_cell_length_b     3.92806
_cell_length_c     6.32797
_cell_angle_alpha  128.35950
_cell_angle_beta   94.42149
_cell_angle_gamma  103.06773
_cell_volume       157.99337
_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 0.43407 0.49014 0.72226 1.00000
  Sr2 Sr 0.98687 0.52332 0.47942 1.00000
  Si1 Si 0.28931 0.38224 0.18694 1.00000
  Si2 Si 0.13161 0.63118 0.01475 1.00000
  Hg1 Hg 0.62012 0.66874 0.30736 1.00000
  Hg2 Hg 0.80077 0.34477 0.89418 1.00000
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