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HgTe2Au

Alexandria ALEX

Alex-ID: agm003149166 · Space group: I4/mcm (#140)

Basic Information

Formula
HgTe2Au
Alex-ID
agm003149166
Elements
3
Sites
8
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
230.64
ų
Cell a
9.1781
Å
Cell b
9.1781
Å
Cell c
7.0438
Å
α angle
49.35
°
β angle
49.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgTe2Au
Te
4.00 · 50.0%
Au
2.00 · 25.0%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2360
eV/atom
Formation energy
0.1159
eV/atom
Corrected total energy
-18.9160
eV
Raw total energy
-18.9160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1015
eV
DOS at Fermi level
2.9943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1259_spg140

Decomposition

TeAu HgTe

Computed at

2015-09-24 09:43:46

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: agm003149166).

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 agm003149166
data_agm003149166
_cell_length_a     9.17811
_cell_length_b     9.17811
_cell_length_c     7.04380
_cell_angle_alpha  49.34502
_cell_angle_beta   49.34502
_cell_angle_gamma  90.00000
_cell_volume       230.63761
_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 0.80410 0.30410 0.00000 1.00000
  Te2 Te 0.19590 0.69590 0.00000 1.00000
  Te3 Te 0.30410 0.19590 0.00000 1.00000
  Te4 Te 0.69590 0.80410 0.00000 1.00000
  Au1 Au 0.75000 0.25000 0.50000 1.00000
  Au2 Au 0.25000 0.75000 0.50000 1.00000
  Hg1 Hg 0.75000 0.75000 0.50000 1.00000
  Hg2 Hg 0.25000 0.25000 0.50000 1.00000
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