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Hg6BiTe2

Alexandria ALEX

Alex-ID: agm097947587 · Space group: P1 (#1)

Basic Information

Formula
Hg6BiTe2
Alex-ID
agm097947587
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
296.82
ų
Cell a
6.0510
Å
Cell b
7.1500
Å
Cell c
7.4476
Å
α angle
92.40
°
β angle
68.13
°
γ angle
96.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg6BiTe2
Hg
6.00 · 66.7%
Bi
1.00 · 11.1%
Te
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1310
eV/atom
Formation energy
0.0490
eV/atom
Corrected total energy
-11.8892
eV
Raw total energy
-11.8892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2814_spg2

Decomposition

Bi2Te3 Hg HgTe

Computed at

2025-04-08 15:22:04

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: agm097947587).

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 agm097947587
data_agm097947587
_cell_length_a     6.05100
_cell_length_b     7.15000
_cell_length_c     7.44756
_cell_angle_alpha  92.39917
_cell_angle_beta   68.13420
_cell_angle_gamma  96.97556
_cell_volume       296.81977
_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 0.21896 0.76596 0.08921 1.00000
  Hg2 Hg 0.41270 0.55205 0.68538 1.00000
  Hg3 Hg 0.10389 0.34563 0.28337 1.00000
  Hg4 Hg 0.91779 0.58288 0.66998 1.00000
  Hg5 Hg 0.72413 0.73664 0.08598 1.00000
  Hg6 Hg 0.33201 0.13159 0.83028 1.00000
  Bi1 Bi 0.60429 0.30602 0.26833 1.00000
  Te1 Te 0.80488 0.14634 0.87693 1.00000
  Te2 Te 0.38134 0.93287 0.46054 1.00000
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