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Sr2Hg

Alexandria ALEX

Alex-ID: agm008085014 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Hg
Alex-ID
agm008085014
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.55
ų
Cell a
7.5345
Å
Cell b
7.5345
Å
Cell c
9.5821
Å
α angle
57.40
°
β angle
122.60
°
γ angle
146.61
°

Composition

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

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-0.3369
eV/atom
Corrected total energy
-9.5015
eV
Raw total energy
-9.5015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0348
eV
DOS at Fermi level
5.4756
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_924_spg2

Decomposition

Sr4Hg3 Sr

Computed at

2025-04-14 13:10:36

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: agm008085014).

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 agm008085014
data_agm008085014
_cell_length_a     7.53454
_cell_length_b     7.53454
_cell_length_c     9.58208
_cell_angle_alpha  57.40469
_cell_angle_beta   122.59531
_cell_angle_gamma  146.60663
_cell_volume       247.55361
_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 0.83317 0.16683 0.42490 1.00000
  Sr2 Sr 0.58613 0.41387 0.88734 1.00000
  Sr3 Sr 0.41387 0.58613 0.11266 1.00000
  Sr4 Sr 0.16683 0.83317 0.57510 1.00000
  Hg1 Hg 0.12541 0.87459 0.18844 1.00000
  Hg2 Hg 0.87459 0.12541 0.81156 1.00000
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