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In2TcHg

Alexandria ALEX

Alex-ID: agm002896306 · Space group: I-42d (#122)

Basic Information

Formula
In2TcHg
Alex-ID
agm002896306
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
179.77
ų
Cell a
7.8085
Å
Cell b
7.8085
Å
Cell c
6.2594
Å
α angle
51.41
°
β angle
51.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2TcHg
Tc
2.00 · 25.0%
Hg
2.00 · 25.0%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6357
eV/atom
Formation energy
0.6357
eV/atom
Corrected total energy
-27.4471
eV
Raw total energy
-27.4471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4910
Total magnetisation
2.0001
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

In Tc Hg

Computed at

2017-02-23 11:22:03

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: agm002896306).

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 agm002896306
data_agm002896306
_cell_length_a     7.80852
_cell_length_b     7.80852
_cell_length_c     6.25935
_cell_angle_alpha  51.40962
_cell_angle_beta   51.40962
_cell_angle_gamma  90.00000
_cell_volume       179.77185
_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 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.25000 0.75000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
  In1 In 0.60179 0.12500 0.25000 1.00000
  In2 In 0.14821 0.62500 0.25000 1.00000
  In3 In 0.37500 0.39821 0.75000 1.00000
  In4 In 0.87500 0.85179 0.75000 1.00000
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