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SrHg3

Alexandria ALEX

Alex-ID: agm003296405 · Space group: Cmcm (#63)

Basic Information

Formula
SrHg3
Alex-ID
agm003296405
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
226.25
ų
Cell a
5.2868
Å
Cell b
6.4490
Å
Cell c
7.2752
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrHg3
Sr
2.00 · 25.0%
Hg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
-0.3339
eV/atom
Corrected total energy
-8.2160
eV
Raw total energy
-8.2160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0391
eV
DOS at Fermi level
3.8971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_65_spg63

Decomposition

SrHg3

Computed at

2022-01-17 10:34:28.575696

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: agm003296405).

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 agm003296405
data_agm003296405
_cell_length_a     5.28682
_cell_length_b     6.44896
_cell_length_c     7.27521
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.19835
_cell_volume       226.24922
_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 0.60683 0.21366 0.25000 1.00000
  Sr2 Sr 0.39317 0.78634 0.75000 1.00000
  Hg1 Hg 0.68413 0.36826 0.75000 1.00000
  Hg2 Hg 0.31587 0.63174 0.25000 1.00000
  Hg3 Hg 0.12268 0.24537 0.53846 1.00000
  Hg4 Hg 0.87732 0.75463 0.46154 1.00000
  Hg5 Hg 0.12268 0.24537 0.96154 1.00000
  Hg6 Hg 0.87732 0.75463 0.03846 1.00000
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