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Hg(TeAs)2

Alexandria ALEX

Alex-ID: agm002957771 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Hg(TeAs)2
Alex-ID
agm002957771
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
282.55
ų
Cell a
8.5411
Å
Cell b
8.5411
Å
Cell c
3.8732
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(TeAs)2
As
4.00 · 40.0%
Te
4.00 · 40.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2401
eV/atom
Formation energy
0.1795
eV/atom
Corrected total energy
-30.0920
eV
Raw total energy
-30.0920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
4.5009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_191_spg127

Decomposition

Te3As2 HgTe As

Computed at

2017-11-03 22:21:50

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: agm002957771).

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 agm002957771
data_agm002957771
_cell_length_a     8.54115
_cell_length_b     8.54115
_cell_length_c     3.87319
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.55419
_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
  As1 As 0.29971 0.79971 0.00000 1.00000
  As2 As 0.79971 0.70029 0.00000 1.00000
  As3 As 0.70029 0.20029 0.00000 1.00000
  As4 As 0.20029 0.29971 0.00000 1.00000
  Te1 Te 0.14734 0.64734 0.50000 1.00000
  Te2 Te 0.64734 0.85266 0.50000 1.00000
  Te3 Te 0.85266 0.35266 0.50000 1.00000
  Te4 Te 0.35266 0.14734 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
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