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Tc2HgRu2

Alexandria ALEX

Alex-ID: agm005406841 · Space group: I4/mmm (#139)

Basic Information

Formula
Tc2HgRu2
Alex-ID
agm005406841
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
86.09
ų
Cell a
6.2195
Å
Cell b
6.2195
Å
Cell c
6.2195
Å
α angle
143.13
°
β angle
143.13
°
γ angle
53.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2HgRu2
Tc
2.00 · 40.0%
Hg
1.00 · 20.0%
Ru
2.00 · 40.0%

Energy & Stability

Energy above hull
0.5745
eV/atom
Formation energy
0.5209
eV/atom
Corrected total energy
-37.0399
eV
Raw total energy
-37.0399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
4.2592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Hg TcRu

Computed at

2023-03-17 21:41:04.497592

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: agm005406841).

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 agm005406841
data_agm005406841
_cell_length_a     6.21953
_cell_length_b     6.21953
_cell_length_c     6.21953
_cell_angle_alpha  143.12579
_cell_angle_beta   143.12579
_cell_angle_gamma  53.13657
_cell_volume       86.09204
_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 0.60718 0.60718 0.00000 1.00000
  Tc2 Tc 0.39282 0.39282 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.25000 0.75000 0.50000 1.00000
  Ru2 Ru 0.75000 0.25000 0.50000 1.00000
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