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HgBTe2

Alexandria ALEX

Alex-ID: agm002795366 · Space group: I-42d (#122)

Basic Information

Formula
HgBTe2
Alex-ID
agm002795366
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
210.26
ų
Cell a
6.8907
Å
Cell b
6.8907
Å
Cell c
6.5840
Å
α angle
58.45
°
β angle
58.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgBTe2
B
2.00 · 25.0%
Te
4.00 · 50.0%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4035
eV/atom
Formation energy
0.3342
eV/atom
Corrected total energy
-23.9699
eV
Raw total energy
-23.9699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

Te B HgTe

Computed at

2015-03-26 13:52:22

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: agm002795366).

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 agm002795366
data_agm002795366
_cell_length_a     6.89068
_cell_length_b     6.89068
_cell_length_c     6.58405
_cell_angle_alpha  58.44708
_cell_angle_beta   58.44708
_cell_angle_gamma  90.00000
_cell_volume       210.25712
_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
  B1 B 0.50000 0.50000 0.00000 1.00000
  B2 B 0.25000 0.75000 0.50000 1.00000
  Te1 Te 0.53059 0.12500 0.25000 1.00000
  Te2 Te 0.21941 0.62500 0.25000 1.00000
  Te3 Te 0.37500 0.46941 0.75000 1.00000
  Te4 Te 0.87500 0.78059 0.75000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
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