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Ho2HgTe3

Alexandria ALEX

Alex-ID: agm071969720 · Space group: P6/mmm (#191)

Basic Information

Formula
Ho2HgTe3
Alex-ID
agm071969720
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
221.42
ų
Cell a
8.0056
Å
Cell b
8.0056
Å
Cell c
3.9893
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2HgTe3
Ho
2.00 · 33.3%
Hg
1.00 · 16.7%
Te
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1754
eV/atom
Formation energy
-0.9928
eV/atom
Corrected total energy
-24.8996
eV
Raw total energy
-24.8996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1870
eV
DOS at Fermi level
0.4379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4953_spg5

Decomposition

Ho2Te3 Hg

Computed at

2025-04-13 19:57:02

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: agm071969720).

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 agm071969720
data_agm071969720
_cell_length_a     8.00561
_cell_length_b     8.00561
_cell_length_c     3.98931
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       221.41999
_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
  Ho1 Ho 0.66667 0.33333 0.00000 1.00000
  Ho2 Ho 0.33333 0.66667 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.50000 1.00000
  Te3 Te 0.00000 0.50000 0.50000 1.00000
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