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Tc5Hg

Alexandria ALEX

Alex-ID: agm005431576 · Space group: Amm2 (#38)

Basic Information

Formula
Tc5Hg
Alex-ID
agm005431576
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
92.67
ų
Cell a
7.5294
Å
Cell b
7.5294
Å
Cell c
4.4500
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc5Hg
Tc
5.00 · 83.3%
Hg
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2465
eV/atom
Formation energy
0.2465
eV/atom
Corrected total energy
-50.7120
eV
Raw total energy
-50.7120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3509
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1_spg38

Decomposition

Hg Tc

Computed at

2023-03-22 00:35:59.281697

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: agm005431576).

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 agm005431576
data_agm005431576
_cell_length_a     7.52937
_cell_length_b     7.52937
_cell_length_c     4.44999
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.44956
_cell_volume       92.66616
_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 0.77481 0.22519 0.50000 1.00000
  Tc2 Tc 0.67545 0.32455 0.00000 1.00000
  Tc3 Tc 0.43227 0.56773 0.50000 1.00000
  Tc4 Tc 0.32906 0.67094 0.00000 1.00000
  Tc5 Tc 0.11920 0.88080 0.50000 1.00000
  Hg1 Hg 0.00255 0.99745 0.00000 1.00000
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