Navigation

HEAS Data Platform · Materials Science Database

Sr5HgSe6

Alexandria ALEX

Alex-ID: agm003676573 · Space group: C2/m (#12)

Basic Information

Formula
Sr5HgSe6
Alex-ID
agm003676573
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
363.73
ų
Cell a
7.6253
Å
Cell b
7.6297
Å
Cell c
7.6432
Å
α angle
60.06
°
β angle
80.52
°
γ angle
70.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5HgSe6
Sr
5.00 · 41.7%
Hg
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
-1.6767
eV/atom
Corrected total energy
-49.8729
eV
Raw total energy
-49.8729
eV

Electronic Structure

Indirect band gap
0.9889
eV
Direct band gap
0.9889
eV
DOS at Fermi level
-0.0305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

HgSe SrSe

Computed at

2022-04-10 02:58:22.773567

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: agm003676573).

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 agm003676573
data_agm003676573
_cell_length_a     7.62532
_cell_length_b     7.62974
_cell_length_c     7.64318
_cell_angle_alpha  60.05812
_cell_angle_beta   80.51692
_cell_angle_gamma  70.72560
_cell_volume       363.72649
_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 0.50000 0.16586 0.66827 1.00000
  Sr2 Sr 1.00000 0.33263 0.33475 1.00000
  Sr3 Sr 0.50000 0.50000 0.00000 1.00000
  Sr4 Sr 0.00000 0.66737 0.66525 1.00000
  Sr5 Sr 0.50000 0.83414 0.33173 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.75262 0.08307 0.32705 1.00000
  Se2 Se 0.24738 0.58988 0.32705 1.00000
  Se3 Se 0.24268 0.24301 1.00000 1.00000
  Se4 Se 0.75732 0.75699 0.00000 1.00000
  Se5 Se 0.75262 0.41012 0.67295 1.00000
  Se6 Se 0.24738 0.91693 0.67295 1.00000
Get direct link