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Tc3Hg2

Alexandria ALEX

Alex-ID: agm005507744 · Space group: Fdd2 (#43)

Basic Information

Formula
Tc3Hg2
Alex-ID
agm005507744
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
181.77
ų
Cell a
8.5418
Å
Cell b
7.6098
Å
Cell c
5.4458
Å
α angle
79.85
°
β angle
61.28
°
γ angle
38.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc3Hg2
Tc
6.00 · 60.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.6674
eV/atom
Formation energy
0.6674
eV/atom
Corrected total energy
-56.9653
eV
Raw total energy
-56.9653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
11.2047
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Hg Tc

Computed at

2023-03-20 13:19:37.581804

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: agm005507744).

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 agm005507744
data_agm005507744
_cell_length_a     8.54176
_cell_length_b     7.60977
_cell_length_c     5.44576
_cell_angle_alpha  79.85187
_cell_angle_beta   61.27694
_cell_angle_gamma  38.87119
_cell_volume       181.77288
_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 0.49566 0.29415 0.41909 1.00000
  Tc2 Tc 0.79110 0.41909 0.29415 1.00000
  Tc3 Tc 0.95585 0.75434 0.45890 1.00000
  Tc4 Tc 0.83091 0.45890 0.75434 1.00000
  Tc5 Tc 0.96570 0.03430 0.03430 1.00000
  Tc6 Tc 0.21570 0.28430 0.28430 1.00000
  Hg1 Hg 0.51772 0.38603 0.86643 1.00000
  Hg2 Hg 0.22981 0.86643 0.38603 1.00000
  Hg3 Hg 0.86397 0.73228 0.02019 1.00000
  Hg4 Hg 0.38357 0.02019 0.73228 1.00000
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