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CsHgSe

Alexandria ALEX

Alex-ID: agm002018775 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CsHgSe
Alex-ID
agm002018775
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
515.11
ų
Cell a
5.5355
Å
Cell b
5.0127
Å
Cell c
18.7208
Å
α angle
90.00
°
β angle
97.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHgSe
Cs
4.00 · 33.3%
Hg
4.00 · 33.3%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1361
eV/atom
Formation energy
-0.6005
eV/atom
Corrected total energy
-26.0382
eV
Raw total energy
-26.0382
eV

Electronic Structure

Indirect band gap
0.8163
eV
Direct band gap
0.8499
eV
DOS at Fermi level
-0.1503
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC_2905_spg12

Decomposition

Cs2HgSe2 Hg

Computed at

2021-11-15 07:07:29

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: agm002018775).

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 agm002018775
data_agm002018775
_cell_length_a     5.53554
_cell_length_b     5.01268
_cell_length_c     18.72083
_cell_angle_alpha  90.00000
_cell_angle_beta   97.42086
_cell_angle_gamma  90.00000
_cell_volume       515.11262
_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
  Cs1 Cs 0.35275 0.00000 0.59040 1.00000
  Cs2 Cs 0.64725 0.00000 0.40960 1.00000
  Cs3 Cs 0.35275 0.50000 0.09040 1.00000
  Cs4 Cs 0.64725 0.50000 0.90960 1.00000
  Hg1 Hg 0.13975 0.00000 0.79122 1.00000
  Hg2 Hg 0.86025 0.00000 0.20878 1.00000
  Hg3 Hg 0.13975 0.50000 0.29122 1.00000
  Hg4 Hg 0.86025 0.50000 0.70878 1.00000
  Se1 Se 0.88737 0.00000 0.05260 1.00000
  Se2 Se 0.11263 0.00000 0.94740 1.00000
  Se3 Se 0.88737 0.50000 0.55260 1.00000
  Se4 Se 0.11263 0.50000 0.44740 1.00000
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