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TcHg8

Alexandria ALEX

Alex-ID: agm005504047 · Space group: I4/mmm (#139)

Basic Information

Formula
TcHg8
Alex-ID
agm005504047
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
210.42
ų
Cell a
7.3138
Å
Cell b
7.3138
Å
Cell c
7.3138
Å
α angle
94.97
°
β angle
94.97
°
γ angle
145.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcHg8
Tc
1.00 · 11.1%
Hg
8.00 · 88.9%

Energy & Stability

Energy above hull
0.4245
eV/atom
Formation energy
0.4245
eV/atom
Corrected total energy
-9.4332
eV
Raw total energy
-9.4332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5781
Total magnetisation
3.3928
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

Hg Tc

Computed at

2023-03-19 15:48:03.860125

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: agm005504047).

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 agm005504047
data_agm005504047
_cell_length_a     7.31383
_cell_length_b     7.31383
_cell_length_c     7.31383
_cell_angle_alpha  94.97382
_cell_angle_beta   94.97382
_cell_angle_gamma  145.75094
_cell_volume       210.42035
_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
  Hg1 Hg 0.00000 0.32887 0.32887 1.00000
  Hg2 Hg 0.00000 0.67113 0.67113 1.00000
  Hg3 Hg 0.32887 0.00000 0.32887 1.00000
  Hg4 Hg 0.34046 0.34046 0.68092 1.00000
  Hg5 Hg 0.34046 0.65954 0.00000 1.00000
  Hg6 Hg 0.67113 0.00000 0.67113 1.00000
  Hg7 Hg 0.65954 0.34046 0.00000 1.00000
  Hg8 Hg 0.65954 0.65954 0.31908 1.00000
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