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Y3(ScHg2)2

Alexandria ALEX

Alex-ID: agm012830262 · Space group: Cccm (#66)

Basic Information

Formula
Y3(ScHg2)2
Alex-ID
agm012830262
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
451.37
ų
Cell a
8.8782
Å
Cell b
8.8782
Å
Cell c
6.6572
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(ScHg2)2
Y
6.00 · 33.3%
Sc
4.00 · 22.2%
Hg
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1850
eV/atom
Formation energy
-0.2490
eV/atom
Corrected total energy
-71.4734
eV
Raw total energy
-71.4734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.6330
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

A2B3C4_286_spg2

Decomposition

Sc2Hg YHg

Computed at

2024-06-01 13:47:39.507809

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: agm012830262).

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 agm012830262
data_agm012830262
_cell_length_a     8.87821
_cell_length_b     8.87821
_cell_length_c     6.65715
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.66195
_cell_volume       451.37111
_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 0.15750 0.84250 0.25000 1.00000
  Y2 Y 0.84250 0.15750 0.25000 1.00000
  Y3 Y 0.84250 0.15750 0.75000 1.00000
  Y4 Y 0.15750 0.84250 0.75000 1.00000
  Y5 Y 0.50000 0.50000 0.75000 1.00000
  Y6 Y 0.50000 0.50000 0.25000 1.00000
  Sc1 Sc 0.49046 0.82811 0.00000 1.00000
  Sc2 Sc 0.82811 0.49046 0.50000 1.00000
  Sc3 Sc 0.50954 0.17189 0.00000 1.00000
  Sc4 Sc 0.17189 0.50954 0.50000 1.00000
  Hg1 Hg 0.17794 0.17304 0.00000 1.00000
  Hg2 Hg 0.17304 0.17794 0.50000 1.00000
  Hg3 Hg 0.82206 0.82696 0.00000 1.00000
  Hg4 Hg 0.82696 0.82206 0.50000 1.00000
  Hg5 Hg 0.49425 0.83319 0.50000 1.00000
  Hg6 Hg 0.83319 0.49425 0.00000 1.00000
  Hg7 Hg 0.50575 0.16681 0.50000 1.00000
  Hg8 Hg 0.16681 0.50575 0.00000 1.00000
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