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Sr2HgSe2

Alexandria ALEX

Alex-ID: agm002944720 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2HgSe2
Alex-ID
agm002944720
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
207.81
ų
Cell a
5.7698
Å
Cell b
5.7698
Å
Cell c
7.4574
Å
α angle
67.24
°
β angle
67.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2HgSe2
Sr
2.00 · 40.0%
Hg
1.00 · 20.0%
Se
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3530
eV/atom
Formation energy
-1.2989
eV/atom
Corrected total energy
-17.2154
eV
Raw total energy
-17.2154
eV

Electronic Structure

Indirect band gap
2.3111
eV
Direct band gap
2.4496
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Hg SrSe

Computed at

2016-12-07 17:21:47

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: agm002944720).

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 agm002944720
data_agm002944720
_cell_length_a     5.76977
_cell_length_b     5.76977
_cell_length_c     7.45740
_cell_angle_alpha  67.24145
_cell_angle_beta   67.24145
_cell_angle_gamma  90.00000
_cell_volume       207.81145
_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 0.75000 0.25000 0.50000 1.00000
  Sr2 Sr 0.25000 0.75000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.32312 0.32312 0.35376 1.00000
  Se2 Se 0.67688 0.67688 0.64624 1.00000
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