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TaHgSe2

Alexandria ALEX

Alex-ID: agm003144264 · Space group: Ima2 (#46)

Basic Information

Formula
TaHgSe2
Alex-ID
agm003144264
Elements
3
Sites
8
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
230.57
ų
Cell a
14.9588
Å
Cell b
7.2800
Å
Cell c
7.2800
Å
α angle
76.86
°
β angle
126.38
°
γ angle
53.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaHgSe2
Hg
2.00 · 25.0%
Se
4.00 · 50.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2257
eV/atom
Formation energy
-0.3860
eV/atom
Corrected total energy
-41.4773
eV
Raw total energy
-41.4773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0500
eV
DOS at Fermi level
0.9430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1438_spg46

Decomposition

Hg TaSe2

Computed at

2015-10-10 19:31:51

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: agm003144264).

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 agm003144264
data_agm003144264
_cell_length_a     14.95881
_cell_length_b     7.27999
_cell_length_c     7.27999
_cell_angle_alpha  76.86090
_cell_angle_beta   126.38415
_cell_angle_gamma  53.61585
_cell_volume       230.57456
_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 0.36775 0.34884 0.96422 1.00000
  Hg2 Hg 0.86775 0.53578 0.15116 1.00000
  Se1 Se 0.28374 0.13970 0.58518 1.00000
  Se2 Se 0.78374 0.91482 0.36030 1.00000
  Se3 Se 0.09917 0.88648 0.96335 1.00000
  Se4 Se 0.59917 0.53665 0.61352 1.00000
  Ta1 Ta 0.26664 0.29441 0.20577 1.00000
  Ta2 Ta 0.76664 0.29423 0.20559 1.00000
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