Navigation

HEAS Data Platform · Materials Science Database

Co2HgSe2

Alexandria ALEX

Alex-ID: agm002917543 · Space group: I4/mmm (#139)

Basic Information

Formula
Co2HgSe2
Alex-ID
agm002917543
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
88.68
ų
Cell a
4.2723
Å
Cell b
4.2723
Å
Cell c
5.7212
Å
α angle
68.08
°
β angle
68.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2HgSe2
Co
2.00 · 40.0%
Hg
1.00 · 20.0%
Se
2.00 · 40.0%

Energy & Stability

Energy above hull
0.5284
eV/atom
Formation energy
0.3119
eV/atom
Corrected total energy
-20.0300
eV
Raw total energy
-20.0300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0482
eV
DOS at Fermi level
3.6099
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_1556_spg12

Decomposition

Co9Se8 Hg CoSe2

Computed at

2023-03-25 00:32:46.106033

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: agm002917543).

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 agm002917543
data_agm002917543
_cell_length_a     4.27234
_cell_length_b     4.27234
_cell_length_c     5.72122
_cell_angle_alpha  68.07599
_cell_angle_beta   68.07599
_cell_angle_gamma  90.00000
_cell_volume       88.68326
_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
  Co1 Co 0.36596 0.36596 0.26808 1.00000
  Co2 Co 0.63404 0.63404 0.73192 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.75000 0.25000 0.50000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
Get direct link