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Ta3Hg2

Alexandria ALEX

Alex-ID: agm005508375 · Space group: Fdd2 (#43)

Basic Information

Formula
Ta3Hg2
Alex-ID
agm005508375
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
194.73
ų
Cell a
8.5971
Å
Cell b
7.5264
Å
Cell c
5.7240
Å
α angle
79.64
°
β angle
59.45
°
γ angle
40.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Hg2
Ta
6.00 · 60.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4539
eV/atom
Formation energy
0.4539
eV/atom
Corrected total energy
-68.0205
eV
Raw total energy
-68.0205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
9.7612
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Hg Ta

Computed at

2023-03-20 13:14:44.311350

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: agm005508375).

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 agm005508375
data_agm005508375
_cell_length_a     8.59710
_cell_length_b     7.52640
_cell_length_c     5.72402
_cell_angle_alpha  79.63589
_cell_angle_beta   59.44862
_cell_angle_gamma  40.91549
_cell_volume       194.72529
_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 0.45694 0.34004 0.44321 1.00000
  Ta2 Ta 0.75982 0.44321 0.34004 1.00000
  Ta3 Ta 0.90996 0.79306 0.49018 1.00000
  Ta4 Ta 0.80679 0.49018 0.79306 1.00000
  Ta5 Ta 0.02600 0.97400 0.97400 1.00000
  Ta6 Ta 0.27600 0.22400 0.22400 1.00000
  Hg1 Hg 0.53762 0.36180 0.88095 1.00000
  Hg2 Hg 0.21963 0.88095 0.36180 1.00000
  Hg3 Hg 0.88820 0.71238 0.03037 1.00000
  Hg4 Hg 0.36905 0.03037 0.71238 1.00000
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