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Y8TcHg2

Alexandria ALEX

Alex-ID: agm005935002 · Space group: Immm (#71)

Basic Information

Formula
Y8TcHg2
Alex-ID
agm005935002
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
302.92
ų
Cell a
5.0967
Å
Cell b
8.4339
Å
Cell c
8.5987
Å
α angle
119.37
°
β angle
107.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8TcHg2
Y
8.00 · 72.7%
Tc
1.00 · 9.1%
Hg
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1506
eV/atom
Formation energy
-0.0868
eV/atom
Corrected total energy
-63.7468
eV
Raw total energy
-63.7468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_280_spg71

Decomposition

Y3Tc Y2Hg Y

Computed at

2023-10-01 21:28:24

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: agm005935002).

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 agm005935002
data_agm005935002
_cell_length_a     5.09673
_cell_length_b     8.43392
_cell_length_c     8.59873
_cell_angle_alpha  119.36868
_cell_angle_beta   107.23944
_cell_angle_gamma  89.99999
_cell_volume       302.91891
_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 0.64908 0.87896 0.29817 1.00000
  Y2 Y 0.35091 0.58081 0.70182 1.00000
  Y3 Y 0.12170 0.12169 0.24340 1.00000
  Y4 Y 0.00001 0.33210 0.00001 1.00000
  Y5 Y 0.87830 0.87831 0.75660 1.00000
  Y6 Y 0.64909 0.41919 0.29818 1.00000
  Y7 Y 0.35092 0.12104 0.70183 1.00000
  Y8 Y 0.99999 0.66790 0.99999 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.20063 0.70064 0.40126 1.00000
  Hg2 Hg 0.79937 0.29936 0.59874 1.00000
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