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TaHg2Br5

Alexandria ALEX

Alex-ID: agm005882364 · Space group: I4mm (#107)

Basic Information

Formula
TaHg2Br5
Alex-ID
agm005882364
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
337.54
ų
Cell a
6.7030
Å
Cell b
7.8469
Å
Cell c
7.8462
Å
α angle
79.50
°
β angle
64.73
°
γ angle
64.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaHg2Br5
Ta
1.00 · 12.5%
Hg
2.00 · 25.0%
Br
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-0.6256
eV/atom
Corrected total energy
-25.9437
eV
Raw total energy
-25.9437
eV

Electronic Structure

Indirect band gap
0.3840
eV
Direct band gap
0.4845
eV
DOS at Fermi level
0.0511
Total magnetisation
0.1002
μB

Additional Information

Prototype ID

AB2C5_1148_spg107

Decomposition

Hg TaBr5

Computed at

2023-09-06 22:13:09

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: agm005882364).

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 agm005882364
data_agm005882364
_cell_length_a     6.70301
_cell_length_b     7.84689
_cell_length_c     7.84621
_cell_angle_alpha  79.49986
_cell_angle_beta   64.73426
_cell_angle_gamma  64.74507
_cell_volume       337.54128
_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
  Ta1 Ta 0.92159 0.99996 0.99997 1.00000
  Hg1 Hg 0.58823 0.50012 0.49994 1.00000
  Hg2 Hg 0.08805 0.50021 0.50026 1.00000
  Br1 Br 0.84599 0.00007 0.33837 1.00000
  Br2 Br 0.18406 0.66155 0.99999 1.00000
  Br3 Br 0.84519 0.33850 0.00007 1.00000
  Br4 Br 0.18460 0.00001 0.66169 1.00000
  Br5 Br 0.56529 0.99958 0.99971 1.00000
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