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Hg2Te2Se

Alexandria ALEX

Alex-ID: agm003017010 · Space group: P4/mbm (#127)

Basic Information

Formula
Hg2Te2Se
Alex-ID
agm003017010
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
322.95
ų
Cell a
7.2579
Å
Cell b
7.2579
Å
Cell c
6.1307
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2Te2Se
Te
4.00 · 40.0%
Hg
4.00 · 40.0%
Se
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2848
eV/atom
Formation energy
0.1574
eV/atom
Corrected total energy
-19.4172
eV
Raw total energy
-19.4172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
8.6073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_595_spg127

Decomposition

HgTe Te HgSe

Computed at

2016-12-05 10:20:51

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: agm003017010).

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 agm003017010
data_agm003017010
_cell_length_a     7.25790
_cell_length_b     7.25790
_cell_length_c     6.13068
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       322.94704
_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
  Te1 Te 0.13336 0.63336 0.50000 1.00000
  Te2 Te 0.63336 0.86664 0.50000 1.00000
  Te3 Te 0.86664 0.36664 0.50000 1.00000
  Te4 Te 0.36664 0.13336 0.50000 1.00000
  Hg1 Hg 0.15273 0.65273 0.00000 1.00000
  Hg2 Hg 0.65273 0.84727 0.00000 1.00000
  Hg3 Hg 0.84727 0.34727 0.00000 1.00000
  Hg4 Hg 0.34727 0.15273 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.00000 1.00000
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