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Y6Tc2Hg

Alexandria ALEX

Alex-ID: agm005698123 · Space group: Immm (#71)

Basic Information

Formula
Y6Tc2Hg
Alex-ID
agm005698123
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
476.13
ų
Cell a
8.5309
Å
Cell b
8.5309
Å
Cell c
8.5309
Å
α angle
105.41
°
β angle
111.69
°
γ angle
111.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Tc2Hg
Y
12.00 · 66.7%
Tc
4.00 · 22.2%
Hg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-0.1626
eV/atom
Corrected total energy
-122.6696
eV
Raw total energy
-122.6696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
18.9597
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Y4TcHg Y3Tc YTc2

Computed at

2023-07-10 15:21:56.967044

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: agm005698123).

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 agm005698123
data_agm005698123
_cell_length_a     8.53087
_cell_length_b     8.53087
_cell_length_c     8.53087
_cell_angle_alpha  105.40829
_cell_angle_beta   111.69393
_cell_angle_gamma  111.38641
_cell_volume       476.13319
_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
  Y1 Y 0.52961 0.71828 0.81133 1.00000
  Y2 Y 0.47039 0.28172 0.18867 1.00000
  Y3 Y 0.09305 0.28172 0.81133 1.00000
  Y4 Y 0.90695 0.71828 0.18867 1.00000
  Y5 Y 0.79065 0.76534 0.55599 1.00000
  Y6 Y 0.20935 0.23466 0.44401 1.00000
  Y7 Y 0.20935 0.76534 0.97469 1.00000
  Y8 Y 0.79065 0.23466 0.02531 1.00000
  Y9 Y 0.70655 0.38925 0.68269 1.00000
  Y10 Y 0.29345 0.61075 0.31731 1.00000
  Y11 Y 0.29345 0.97614 0.68269 1.00000
  Y12 Y 0.70655 0.02386 0.31731 1.00000
  Tc1 Tc 0.50000 0.38560 0.88560 1.00000
  Tc2 Tc 0.50000 0.61440 0.11440 1.00000
  Tc3 Tc 0.62810 1.00000 0.62810 1.00000
  Tc4 Tc 0.37190 0.00000 0.37190 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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