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Tc3Hg4

Alexandria ALEX

Alex-ID: agm005488145 · Space group: I4/mmm (#139)

Basic Information

Formula
Tc3Hg4
Alex-ID
agm005488145
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
132.37
ų
Cell a
15.2132
Å
Cell b
15.2132
Å
Cell c
15.2132
Å
α angle
168.82
°
β angle
168.82
°
γ angle
15.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc3Hg4
Tc
3.00 · 42.9%
Hg
4.00 · 57.1%

Energy & Stability

Energy above hull
0.4514
eV/atom
Formation energy
0.4514
eV/atom
Corrected total energy
-29.3820
eV
Raw total energy
-29.3820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
4.2759
Total magnetisation
1.2039
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

Hg Tc

Computed at

2023-03-19 11:19:47.664258

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: agm005488145).

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 agm005488145
data_agm005488145
_cell_length_a     15.21324
_cell_length_b     15.21324
_cell_length_c     15.21324
_cell_angle_alpha  168.81962
_cell_angle_beta   168.81962
_cell_angle_gamma  15.83673
_cell_volume       132.37118
_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 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.72597 0.72597 0.00000 1.00000
  Tc3 Tc 0.27403 0.27403 0.00000 1.00000
  Hg1 Hg 0.84667 0.84667 0.00000 1.00000
  Hg2 Hg 0.56797 0.56797 0.00000 1.00000
  Hg3 Hg 0.43203 0.43203 0.00000 1.00000
  Hg4 Hg 0.15333 0.15333 0.00000 1.00000
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