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Hg2TeW

Alexandria ALEX

Alex-ID: agm004281069 · Space group: Fmm2 (#42)

Basic Information

Formula
Hg2TeW
Alex-ID
agm004281069
Elements
3
Sites
4
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
111.27
ų
Cell a
5.0494
Å
Cell b
5.0494
Å
Cell c
8.6019
Å
α angle
58.34
°
β angle
58.34
°
γ angle
37.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2TeW
Hg
2.00 · 50.0%
Te
1.00 · 25.0%
W
1.00 · 25.0%

Energy & Stability

Energy above hull
0.5873
eV/atom
Formation energy
0.5179
eV/atom
Corrected total energy
-14.7449
eV
Raw total energy
-14.7449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0867
eV
DOS at Fermi level
1.6418
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8519_spg42

Decomposition

Hg HgTe W

Computed at

2023-02-27 23:10:43.434207

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: agm004281069).

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 agm004281069
data_agm004281069
_cell_length_a     5.04943
_cell_length_b     5.04943
_cell_length_c     8.60193
_cell_angle_alpha  58.34039
_cell_angle_beta   58.34039
_cell_angle_gamma  37.55891
_cell_volume       111.26730
_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
  Hg1 Hg 0.00924 0.00924 0.95671 1.00000
  Hg2 Hg 0.34091 0.34091 0.29312 1.00000
  Te1 Te 0.43362 0.43362 0.62510 1.00000
  W1 W 0.71623 0.71623 0.62507 1.00000
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