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Tc2HgBr8

Alexandria ALEX

Alex-ID: agm005995480 · Space group: C2/m (#12)

Basic Information

Formula
Tc2HgBr8
Alex-ID
agm005995480
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
503.87
ų
Cell a
6.9396
Å
Cell b
9.0858
Å
Cell c
9.1442
Å
α angle
119.08
°
β angle
90.42
°
γ angle
90.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2HgBr8
Tc
2.00 · 18.2%
Hg
1.00 · 9.1%
Br
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2235
eV/atom
Formation energy
-0.1583
eV/atom
Corrected total energy
-36.2176
eV
Raw total energy
-36.2176
eV

Electronic Structure

Indirect band gap
0.3231
eV
Direct band gap
0.3231
eV
DOS at Fermi level
0.5711
Total magnetisation
6.1137
μB

Additional Information

Prototype ID

AB2C8_139_spg164

Decomposition

TcBr4 TcHgBr4

Computed at

2023-09-25 04:40:06

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: agm005995480).

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 agm005995480
data_agm005995480
_cell_length_a     6.93960
_cell_length_b     9.08582
_cell_length_c     9.14424
_cell_angle_alpha  119.07651
_cell_angle_beta   90.42320
_cell_angle_gamma  90.12534
_cell_volume       503.87375
_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
  Tc1 Tc 0.37847 0.32955 0.67187 1.00000
  Tc2 Tc 0.62153 0.67045 0.32812 1.00000
  Hg1 Hg 0.00000 0.00000 0.99999 1.00000
  Br1 Br 0.28270 0.69698 0.30431 1.00000
  Br2 Br 0.71730 0.30302 0.69566 1.00000
  Br3 Br 0.71221 0.81879 0.18297 1.00000
  Br4 Br 0.24859 0.22395 0.39584 1.00000
  Br5 Br 0.24870 0.60631 0.78083 1.00000
  Br6 Br 0.28779 0.18122 0.81701 1.00000
  Br7 Br 0.75141 0.77604 0.60414 1.00000
  Br8 Br 0.75130 0.39369 0.21917 1.00000
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