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Co2HgTe4

Alexandria ALEX

Alex-ID: agm040141459 · Space group: R-3m (#166)

Basic Information

Formula
Co2HgTe4
Alex-ID
agm040141459
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
171.00
ų
Cell a
14.1029
Å
Cell b
14.1029
Å
Cell c
14.1029
Å
α angle
15.34
°
β angle
15.34
°
γ angle
15.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2HgTe4
Co
2.00 · 28.6%
Hg
1.00 · 14.3%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.1312
eV/atom
Corrected total energy
-28.0934
eV
Raw total energy
-28.0934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0885
eV
DOS at Fermi level
5.0014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1837_spg166

Decomposition

Hg CoTe2

Computed at

2025-03-11 03:34:16

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: agm040141459).

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 agm040141459
data_agm040141459
_cell_length_a     14.10292
_cell_length_b     14.10292
_cell_length_c     14.10292
_cell_angle_alpha  15.33915
_cell_angle_beta   15.33915
_cell_angle_gamma  15.33915
_cell_volume       171.00169
_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 0.56630 0.56630 0.56630 1.00000
  Co2 Co 0.43370 0.43370 0.43370 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.86747 0.86747 0.86747 1.00000
  Te2 Te 0.73492 0.73492 0.73492 1.00000
  Te3 Te 0.26508 0.26508 0.26508 1.00000
  Te4 Te 0.13253 0.13253 0.13253 1.00000
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