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Ta2Hg

Alexandria ALEX

Alex-ID: agm005447311 · Space group: Cmcm (#63)

Basic Information

Formula
Ta2Hg
Alex-ID
agm005447311
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
113.96
ų
Cell a
7.0030
Å
Cell b
7.0030
Å
Cell c
4.5973
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Hg
Ta
4.00 · 66.7%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3449
eV/atom
Formation energy
0.3449
eV/atom
Corrected total energy
-46.0627
eV
Raw total energy
-46.0627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
3.8124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3_spg63

Decomposition

Hg Ta

Computed at

2023-03-22 00:10:21.799327

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: agm005447311).

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 agm005447311
data_agm005447311
_cell_length_a     7.00298
_cell_length_b     7.00298
_cell_length_c     4.59732
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.63829
_cell_volume       113.96077
_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 0.58788 0.41212 0.75000 1.00000
  Ta2 Ta 0.41212 0.58788 0.25000 1.00000
  Ta3 Ta 0.24610 0.75390 0.75000 1.00000
  Ta4 Ta 0.75390 0.24610 0.25000 1.00000
  Hg1 Hg 0.91371 0.08629 0.75000 1.00000
  Hg2 Hg 0.08629 0.91371 0.25000 1.00000
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