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Al2HgTe3

Alexandria ALEX

Alex-ID: agm003430596 · Space group: C2/m (#12)

Basic Information

Formula
Al2HgTe3
Alex-ID
agm003430596
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
441.53
ų
Cell a
4.2290
Å
Cell b
10.2734
Å
Cell c
10.5092
Å
α angle
98.98
°
β angle
101.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2HgTe3
Al
4.00 · 33.3%
Hg
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0591
eV/atom
Formation energy
-0.3167
eV/atom
Corrected total energy
-38.3548
eV
Raw total energy
-38.3548
eV

Electronic Structure

Indirect band gap
0.3825
eV
Direct band gap
0.3945
eV
DOS at Fermi level
0.3531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_892_spg12

Decomposition

Al2Te3 Hg

Computed at

2022-02-12 14:07:43.681446

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: agm003430596).

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 agm003430596
data_agm003430596
_cell_length_a     4.22897
_cell_length_b     10.27339
_cell_length_c     10.50923
_cell_angle_alpha  98.97916
_cell_angle_beta   101.60731
_cell_angle_gamma  90.00000
_cell_volume       441.53191
_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
  Al1 Al 0.29415 0.62797 0.58830 1.00000
  Al2 Al 0.70585 0.37203 0.41170 1.00000
  Al3 Al 0.95628 0.86396 0.91255 1.00000
  Al4 Al 0.04372 0.13604 0.08745 1.00000
  Hg1 Hg 0.29338 0.93172 0.58675 1.00000
  Hg2 Hg 0.70662 0.06828 0.41325 1.00000
  Te1 Te 0.28390 0.35411 0.56780 1.00000
  Te2 Te 0.08463 0.91069 0.16925 1.00000
  Te3 Te 0.42352 0.69699 0.84703 1.00000
  Te4 Te 0.71610 0.64589 0.43220 1.00000
  Te5 Te 0.57648 0.30301 0.15297 1.00000
  Te6 Te 0.91537 0.08931 0.83075 1.00000
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