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HgTe5Br3

Alexandria ALEX

Alex-ID: agm072834873 · Space group: P1 (#1)

Basic Information

Formula
HgTe5Br3
Alex-ID
agm072834873
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
376.01
ų
Cell a
6.8811
Å
Cell b
7.3893
Å
Cell c
9.9290
Å
α angle
108.43
°
β angle
61.56
°
γ angle
121.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgTe5Br3
Hg
1.00 · 11.1%
Te
5.00 · 55.6%
Br
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1203
eV/atom
Formation energy
-0.0827
eV/atom
Corrected total energy
-21.8321
eV
Raw total energy
-21.8321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1062_spg8

Decomposition

Hg3(TeBr)2 Te2Br Hg3TeBr4

Computed at

2024-09-23 17:30:32.452636

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: agm072834873).

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 agm072834873
data_agm072834873
_cell_length_a     6.88112
_cell_length_b     7.38934
_cell_length_c     9.92899
_cell_angle_alpha  108.42761
_cell_angle_beta   61.56371
_cell_angle_gamma  121.76285
_cell_volume       376.00954
_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 0.12931 0.11419 0.05210 1.00000
  Te1 Te 0.25760 0.95357 0.58588 1.00000
  Te2 Te 0.32246 0.31104 0.79827 1.00000
  Te3 Te 0.04257 0.80978 0.21511 1.00000
  Te4 Te 0.73275 0.91209 0.53988 1.00000
  Te5 Te 0.22950 0.20626 0.42769 1.00000
  Br1 Br 0.74294 0.46019 0.09460 1.00000
  Br2 Br 0.07925 0.42704 0.32910 1.00000
  Br3 Br 0.46363 0.80584 0.95736 1.00000
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