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Sr3(HgSb2)2

Alexandria ALEX

Alex-ID: agm002243748 · Space group: C2/m (#12)

Basic Information

Formula
Sr3(HgSb2)2
Alex-ID
agm002243748
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.15
ų
Cell a
4.8424
Å
Cell b
7.3745
Å
Cell c
9.0420
Å
α angle
111.75
°
β angle
105.54
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(HgSb2)2
Sb
4.00 · 44.4%
Hg
2.00 · 22.2%
Sr
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.6570
eV/atom
Corrected total energy
-28.1930
eV
Raw total energy
-28.1930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0582
eV
DOS at Fermi level
1.8152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_599_spg12

Decomposition

Sr11(HgSb2)6 Sr2Sb3 Hg

Computed at

2023-03-26 21:46:39.767015

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: agm002243748).

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 agm002243748
data_agm002243748
_cell_length_a     4.84237
_cell_length_b     7.37455
_cell_length_c     9.04199
_cell_angle_alpha  111.75494
_cell_angle_beta   105.53939
_cell_angle_gamma  89.99281
_cell_volume       287.15260
_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
  Sb1 Sb 0.51136 0.31696 0.02257 1.00000
  Sb2 Sb 0.78993 0.77279 0.57945 1.00000
  Sb3 Sb 0.48864 0.68304 0.97743 1.00000
  Sb4 Sb 0.21007 0.22721 0.42055 1.00000
  Hg1 Hg 0.33973 0.01323 0.67916 1.00000
  Hg2 Hg 0.66027 0.98677 0.32084 1.00000
  Sr1 Sr 0.86072 0.38390 0.72160 1.00000
  Sr2 Sr 0.13928 0.61610 0.27840 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
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