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Co2HgSe4

Alexandria ALEX

Alex-ID: agm039639337 · Space group: C2/m (#12)

Basic Information

Formula
Co2HgSe4
Alex-ID
agm039639337
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.56
ų
Cell a
3.5028
Å
Cell b
3.4867
Å
Cell c
13.4080
Å
α angle
88.35
°
β angle
97.14
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2HgSe4
Co
2.00 · 28.6%
Hg
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
-0.2098
eV/atom
Corrected total energy
-30.0392
eV
Raw total energy
-30.0392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0620
eV
DOS at Fermi level
5.8447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_8_spg166

Decomposition

Hg CoSe2

Computed at

2025-06-11 09:26:39

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: agm039639337).

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 agm039639337
data_agm039639337
_cell_length_a     3.50278
_cell_length_b     3.48665
_cell_length_c     13.40800
_cell_angle_alpha  88.35081
_cell_angle_beta   97.13960
_cell_angle_gamma  120.03226
_cell_volume       140.56104
_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 0.88928 0.46654 0.30511 1.00000
  Co2 Co 0.11195 0.53337 0.69494 1.00000
  Hg1 Hg 0.99611 0.00028 0.99988 1.00000
  Se1 Se 0.27681 0.15079 0.39960 1.00000
  Se2 Se 0.49924 0.21689 0.78925 1.00000
  Se3 Se 0.50218 0.78300 0.21077 1.00000
  Se4 Se 0.72445 0.84913 0.60045 1.00000
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