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HgTe2Au

Alexandria ALEX

Alex-ID: agm003149157 · Space group: P-1 (#2)

Basic Information

Formula
HgTe2Au
Alex-ID
agm003149157
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
236.76
ų
Cell a
8.2081
Å
Cell b
6.8876
Å
Cell c
4.4736
Å
α angle
70.13
°
β angle
92.61
°
γ angle
86.36
°

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
0.0962
eV/atom
Formation energy
-0.0239
eV/atom
Corrected total energy
-20.0343
eV
Raw total energy
-20.0343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2388
eV
DOS at Fermi level
1.0794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2889_spg2

Decomposition

TeAu HgTe

Computed at

2015-06-29 09:35:25

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: agm003149157).

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 agm003149157
data_agm003149157
_cell_length_a     8.20806
_cell_length_b     6.88756
_cell_length_c     4.47362
_cell_angle_alpha  70.12849
_cell_angle_beta   92.61004
_cell_angle_gamma  86.36242
_cell_volume       236.76360
_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 0.80869 0.61962 0.32504 1.00000
  Te2 Te 0.37974 0.85377 0.31301 1.00000
  Te3 Te 0.11316 0.98061 0.60921 1.00000
  Te4 Te 0.68417 0.21484 0.59716 1.00000
  Au1 Au 0.89491 0.08608 0.11051 1.00000
  Au2 Au 0.59805 0.74835 0.81159 1.00000
  Hg1 Hg 0.10336 0.49082 0.05787 1.00000
  Hg2 Hg 0.38923 0.34353 0.86395 1.00000
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