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HgTeBr

Alexandria ALEX

Alex-ID: agm005660331 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
HgTeBr
Alex-ID
agm005660331
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.22
ų
Cell a
4.7000
Å
Cell b
6.4966
Å
Cell c
8.6194
Å
α angle
90.89
°
β angle
105.80
°
γ angle
111.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgTeBr
Hg
2.00 · 33.3%
Te
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1522
eV/atom
Formation energy
-0.1380
eV/atom
Corrected total energy
-11.1789
eV
Raw total energy
-11.1789
eV

Electronic Structure

Indirect band gap
0.2287
eV
Direct band gap
0.4176
eV
DOS at Fermi level
0.9004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8401_spg12

Decomposition

Hg3(TeBr)2 Te2Br Hg3TeBr4

Computed at

2023-06-19 08:15:09.302486

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: agm005660331).

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 agm005660331
data_agm005660331
_cell_length_a     4.69997
_cell_length_b     6.49663
_cell_length_c     8.61943
_cell_angle_alpha  90.89209
_cell_angle_beta   105.79830
_cell_angle_gamma  111.18358
_cell_volume       234.21958
_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 0.24095 0.91440 0.75107 1.00000
  Hg2 Hg 0.08395 0.51258 0.83971 1.00000
  Te1 Te 0.83631 0.59296 0.26345 1.00000
  Te2 Te 0.48867 0.83402 0.32726 1.00000
  Br1 Br 0.97603 0.15528 0.98167 1.00000
  Br2 Br 0.34873 0.27165 0.60900 1.00000
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