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Tc4Hg

Alexandria ALEX

Alex-ID: agm005406860 · Space group: I4/mmm (#139)

Basic Information

Formula
Tc4Hg
Alex-ID
agm005406860
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
89.18
ų
Cell a
6.1393
Å
Cell b
6.1393
Å
Cell c
6.1393
Å
α angle
141.45
°
β angle
141.45
°
γ angle
55.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc4Hg
Tc
4.00 · 80.0%
Hg
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4915
eV/atom
Formation energy
0.4915
eV/atom
Corrected total energy
-39.3676
eV
Raw total energy
-39.3676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0468
eV
DOS at Fermi level
4.2958
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_10_spg139

Decomposition

Hg Tc

Computed at

2023-03-17 21:37:44.785217

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: agm005406860).

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 agm005406860
data_agm005406860
_cell_length_a     6.13932
_cell_length_b     6.13932
_cell_length_c     6.13932
_cell_angle_alpha  141.45402
_cell_angle_beta   141.45402
_cell_angle_gamma  55.65209
_cell_volume       89.17960
_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 0.25000 0.75000 0.50000 1.00000
  Tc2 Tc 0.61354 0.61354 0.00000 1.00000
  Tc3 Tc 0.38646 0.38646 0.00000 1.00000
  Tc4 Tc 0.75000 0.25000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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