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Hg(Te3Br4)2

Alexandria ALEX

Alex-ID: agm072374520 · Space group: P-1 (#2)

Basic Information

Formula
Hg(Te3Br4)2
Alex-ID
agm072374520
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
786.29
ų
Cell a
10.2375
Å
Cell b
7.8006
Å
Cell c
13.3798
Å
α angle
66.95
°
β angle
58.91
°
γ angle
61.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(Te3Br4)2
Hg
1.00 · 6.7%
Te
6.00 · 40.0%
Br
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-0.2225
eV/atom
Corrected total energy
-35.9317
eV
Raw total energy
-35.9317
eV

Electronic Structure

Indirect band gap
1.0224
eV
Direct band gap
1.0530
eV
DOS at Fermi level
-0.0186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_1145_spg2

Decomposition

Te2Br Hg3TeBr4 TeBr4

Computed at

2024-10-05 14:54:37.749952

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: agm072374520).

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 agm072374520
data_agm072374520
_cell_length_a     10.23752
_cell_length_b     7.80056
_cell_length_c     13.37980
_cell_angle_alpha  66.95219
_cell_angle_beta   58.90870
_cell_angle_gamma  61.05647
_cell_volume       786.28907
_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 0.99998 0.99998 1.00000 1.00000
  Te1 Te 0.05860 0.16414 0.42052 1.00000
  Te2 Te 0.97316 0.24743 0.23845 1.00000
  Te3 Te 0.73803 0.49041 0.44109 1.00000
  Te4 Te 0.94143 0.83587 0.57947 1.00000
  Te5 Te 0.02686 0.75256 0.76153 1.00000
  Te6 Te 0.26195 0.50960 0.55895 1.00000
  Br1 Br 0.56416 0.20656 0.56920 1.00000
  Br2 Br 0.43583 0.79349 0.43078 1.00000
  Br3 Br 0.17920 0.66320 0.95152 1.00000
  Br4 Br 0.11876 0.24595 0.65965 1.00000
  Br5 Br 0.23520 0.99249 0.10216 1.00000
  Br6 Br 0.82080 0.33674 0.04849 1.00000
  Br7 Br 0.88122 0.75405 0.34036 1.00000
  Br8 Br 0.76481 0.00751 0.89783 1.00000
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