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Sc6Tc2Hg

Alexandria ALEX

Alex-ID: agm005806772 · Space group: Immm (#71)

Basic Information

Formula
Sc6Tc2Hg
Alex-ID
agm005806772
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
388.19
ų
Cell a
7.9792
Å
Cell b
7.9792
Å
Cell c
7.9792
Å
α angle
103.82
°
β angle
111.61
°
γ angle
113.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Tc2Hg
Sc
12.00 · 66.7%
Tc
4.00 · 22.2%
Hg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-0.2145
eV/atom
Corrected total energy
-122.0250
eV
Raw total energy
-122.0250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
20.8463
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Sc2TcHg Sc2Hg Sc3Tc

Computed at

2023-07-09 11:40:17.117358

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: agm005806772).

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 agm005806772
data_agm005806772
_cell_length_a     7.97923
_cell_length_b     7.97923
_cell_length_c     7.97923
_cell_angle_alpha  103.82396
_cell_angle_beta   111.61134
_cell_angle_gamma  113.12584
_cell_volume       388.18845
_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
  Sc1 Sc 0.53204 0.72049 0.81155 1.00000
  Sc2 Sc 0.46796 0.27951 0.18845 1.00000
  Sc3 Sc 0.09106 0.27951 0.81155 1.00000
  Sc4 Sc 0.90894 0.72049 0.18845 1.00000
  Sc5 Sc 0.79503 0.75358 0.54860 1.00000
  Sc6 Sc 0.20497 0.24642 0.45140 1.00000
  Sc7 Sc 0.20497 0.75358 0.95855 1.00000
  Sc8 Sc 0.79503 0.24642 0.04145 1.00000
  Sc9 Sc 0.68977 0.35603 0.66626 1.00000
  Sc10 Sc 0.31023 0.64397 0.33374 1.00000
  Sc11 Sc 0.31023 0.97649 0.66626 1.00000
  Sc12 Sc 0.68977 0.02351 0.33374 1.00000
  Tc1 Tc 0.50000 0.37863 0.87863 1.00000
  Tc2 Tc 0.50000 0.62137 0.12137 1.00000
  Tc3 Tc 0.67164 0.00000 0.67164 1.00000
  Tc4 Tc 0.32836 1.00000 0.32836 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
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