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TaHgSe2

Alexandria ALEX

Alex-ID: agm003144253 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
TaHgSe2
Alex-ID
agm003144253
Elements
3
Sites
32
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
805.32
ų
Cell a
19.2710
Å
Cell b
6.7449
Å
Cell c
6.7449
Å
α angle
89.19
°
β angle
106.10
°
γ angle
73.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaHgSe2
Hg
8.00 · 25.0%
Se
16.00 · 50.0%
Ta
8.00 · 25.0%

Energy & Stability

Energy above hull
0.2631
eV/atom
Formation energy
-0.3485
eV/atom
Corrected total energy
-164.7114
eV
Raw total energy
-164.7114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
10.9449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2832_spg15

Decomposition

Hg TaSe2

Computed at

2015-10-11 05:32:22

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: agm003144253).

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 agm003144253
data_agm003144253
_cell_length_a     19.27104
_cell_length_b     6.74488
_cell_length_c     6.74488
_cell_angle_alpha  89.18958
_cell_angle_beta   106.10174
_cell_angle_gamma  73.89826
_cell_volume       805.32082
_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
  Hg1 Hg 0.07948 0.05816 0.43077 1.00000
  Hg2 Hg 0.42052 0.93077 0.55816 1.00000
  Hg3 Hg 0.92052 0.94184 0.56923 1.00000
  Hg4 Hg 0.57948 0.06923 0.44184 1.00000
  Hg5 Hg 0.42673 0.43173 0.56713 1.00000
  Hg6 Hg 0.07327 0.06713 0.93173 1.00000
  Hg7 Hg 0.57327 0.56827 0.43287 1.00000
  Hg8 Hg 0.92673 0.93287 0.06827 1.00000
  Se1 Se 0.06861 0.62334 0.67176 1.00000
  Se2 Se 0.43139 0.17176 0.12334 1.00000
  Se3 Se 0.93139 0.37666 0.32824 1.00000
  Se4 Se 0.56861 0.82824 0.87666 1.00000
  Se5 Se 0.75010 0.19007 0.16673 1.00000
  Se6 Se 0.74990 0.66673 0.69007 1.00000
  Se7 Se 0.24990 0.80993 0.83327 1.00000
  Se8 Se 0.25010 0.33327 0.30993 1.00000
  Se9 Se 0.42919 0.69361 0.09612 1.00000
  Se10 Se 0.07081 0.59612 0.19361 1.00000
  Se11 Se 0.57081 0.30639 0.90388 1.00000
  Se12 Se 0.92919 0.40388 0.80639 1.00000
  Se13 Se 0.75000 0.19170 0.69170 1.00000
  Se14 Se 0.25000 0.80830 0.30830 1.00000
  Se15 Se 0.75000 0.65965 0.15965 1.00000
  Se16 Se 0.25000 0.34035 0.84035 1.00000
  Ta1 Ta 0.33095 0.51488 0.13485 1.00000
  Ta2 Ta 0.16905 0.63485 0.01488 1.00000
  Ta3 Ta 0.66905 0.48512 0.86515 1.00000
  Ta4 Ta 0.83095 0.36515 0.98512 1.00000
  Ta5 Ta 0.32580 0.00989 0.12599 1.00000
  Ta6 Ta 0.17420 0.62599 0.50989 1.00000
  Ta7 Ta 0.67420 0.99011 0.87401 1.00000
  Ta8 Ta 0.82580 0.37401 0.49011 1.00000
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