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Tc2Hg5H2

Alexandria ALEX

Alex-ID: agm006976079 · Space group: P4/mmm (#123)

Basic Information

Formula
Tc2Hg5H2
Alex-ID
agm006976079
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
204.79
ų
Cell a
5.1364
Å
Cell b
5.1364
Å
Cell c
7.7623
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Hg5H2
Tc
2.00 · 22.2%
Hg
5.00 · 55.6%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.9800
eV/atom
Formation energy
0.9200
eV/atom
Corrected total energy
-20.7361
eV
Raw total energy
-20.7361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
5.4535
Total magnetisation
2.4730
μB

Additional Information

Prototype ID

A2B2C5_153_spg123

Decomposition

Tc4H3 HgH4 Hg

Computed at

2024-06-24 12:05:57.596477

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: agm006976079).

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 agm006976079
data_agm006976079
_cell_length_a     5.13645
_cell_length_b     5.13645
_cell_length_c     7.76227
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.79280
_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 0.13628 1.00000
  Tc2 Tc 0.00000 0.00000 0.86372 1.00000
  Hg1 Hg 0.00000 0.50000 0.25958 1.00000
  Hg2 Hg 0.00000 0.50000 0.74042 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Hg4 Hg 0.50000 0.00000 0.25958 1.00000
  Hg5 Hg 0.50000 0.00000 0.74042 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.50000 0.50000 0.50000 1.00000
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