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TaHg3

Alexandria ALEX

Alex-ID: agm005489064 · Space group: Cmcm (#63)

Basic Information

Formula
TaHg3
Alex-ID
agm005489064
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
171.97
ų
Cell a
6.5663
Å
Cell b
6.5663
Å
Cell c
4.0174
Å
α angle
90.00
°
β angle
90.00
°
γ angle
83.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaHg3
Ta
2.00 · 25.0%
Hg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4286
eV/atom
Formation energy
0.4286
eV/atom
Corrected total energy
-22.4419
eV
Raw total energy
-22.4419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
5.6746
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_147_spg63

Decomposition

Hg Ta

Computed at

2023-03-19 04:44:15.945926

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: agm005489064).

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 agm005489064
data_agm005489064
_cell_length_a     6.56632
_cell_length_b     6.56632
_cell_length_c     4.01736
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  83.13642
_cell_volume       171.97366
_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 0.61280 0.38720 0.25000 1.00000
  Ta2 Ta 0.38720 0.61280 0.75000 1.00000
  Hg1 Hg 0.40154 0.14118 0.75000 1.00000
  Hg2 Hg 0.87898 0.12102 0.75000 1.00000
  Hg3 Hg 0.14118 0.40154 0.25000 1.00000
  Hg4 Hg 0.85882 0.59846 0.75000 1.00000
  Hg5 Hg 0.12102 0.87898 0.25000 1.00000
  Hg6 Hg 0.59846 0.85882 0.25000 1.00000
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