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TcHgSe2

Alexandria ALEX

Alex-ID: agm003144397 · Space group: Pm (#6)

Basic Information

Formula
TcHgSe2
Alex-ID
agm003144397
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
193.31
ų
Cell a
3.2621
Å
Cell b
10.2000
Å
Cell c
5.9989
Å
α angle
75.57
°
β angle
90.00
°
γ angle
90.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcHgSe2
Tc
2.00 · 25.0%
Se
4.00 · 50.0%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0934
eV/atom
Formation energy
-0.2924
eV/atom
Corrected total energy
-37.7554
eV
Raw total energy
-37.7554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0280
eV
DOS at Fermi level
5.1039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2855_spg6

Decomposition

Hg TcSe2

Computed at

2015-07-04 11:16:10

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: agm003144397).

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 agm003144397
data_agm003144397
_cell_length_a     3.26207
_cell_length_b     10.20005
_cell_length_c     5.99890
_cell_angle_alpha  75.57269
_cell_angle_beta   89.99679
_cell_angle_gamma  90.15979
_cell_volume       193.30754
_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
  Tc1 Tc 0.21115 0.94349 0.41772 1.00000
  Tc2 Tc 0.71124 0.95174 0.02186 1.00000
  Se1 Se 0.21283 0.13069 0.07093 1.00000
  Se2 Se 0.20999 0.80946 0.84941 1.00000
  Se3 Se 0.71244 0.08567 0.59034 1.00000
  Se4 Se 0.70958 0.76459 0.36872 1.00000
  Hg1 Hg 0.70394 0.47867 0.96542 1.00000
  Hg2 Hg 0.20497 0.41586 0.49286 1.00000
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