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TaCr2(HgSe3)2

Alexandria ALEX

Alex-ID: agm004584792 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
TaCr2(HgSe3)2
Alex-ID
agm004584792
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.62
ų
Cell a
6.0698
Å
Cell b
6.0698
Å
Cell c
9.6483
Å
α angle
94.60
°
β angle
94.60
°
γ angle
120.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCr2(HgSe3)2
Ta
1.00 · 9.1%
Cr
2.00 · 18.2%
Hg
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.4693
eV/atom
Corrected total energy
-57.9272
eV
Raw total energy
-57.9272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
4.7607
Total magnetisation
5.1647
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

TaSe2 Cr2HgSe4 Hg

Computed at

2022-06-23 14:01:24.814745

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: agm004584792).

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 agm004584792
data_agm004584792
_cell_length_a     6.06983
_cell_length_b     6.06983
_cell_length_c     9.64833
_cell_angle_alpha  94.60419
_cell_angle_beta   94.60419
_cell_angle_gamma  120.07328
_cell_volume       303.62041
_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
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.33351 0.66649 0.50000 1.00000
  Cr2 Cr 0.66649 0.33351 0.50000 1.00000
  Hg1 Hg 0.83716 0.16284 0.00000 1.00000
  Hg2 Hg 0.16284 0.83716 0.00000 1.00000
  Se1 Se 0.69818 0.69818 0.66200 1.00000
  Se2 Se 0.04100 0.38424 0.66142 1.00000
  Se3 Se 0.30182 0.30182 0.33800 1.00000
  Se4 Se 0.38424 0.04100 0.66142 1.00000
  Se5 Se 0.95900 0.61576 0.33858 1.00000
  Se6 Se 0.61576 0.95900 0.33858 1.00000
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