Navigation

HEAS Data Platform · Materials Science Database

Y2ScHg5

Alexandria ALEX

Alex-ID: agm017125848 · Space group: R-3m (#166)

Basic Information

Formula
Y2ScHg5
Alex-ID
agm017125848
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
191.16
ų
Cell a
9.0298
Å
Cell b
9.0298
Å
Cell c
9.0298
Å
α angle
32.70
°
β angle
32.70
°
γ angle
32.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2ScHg5
Y
2.00 · 25.0%
Sc
1.00 · 12.5%
Hg
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.3898
eV/atom
Corrected total energy
-24.1806
eV
Raw total energy
-24.1806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_61_spg166

Decomposition

Y3Hg5 YHg3 ScHg

Computed at

2025-03-09 06:31:08

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: agm017125848).

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 agm017125848
data_agm017125848
_cell_length_a     9.02976
_cell_length_b     9.02976
_cell_length_c     9.02976
_cell_angle_alpha  32.70190
_cell_angle_beta   32.70190
_cell_angle_gamma  32.70190
_cell_volume       191.15531
_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 0.24203 0.24203 0.24203 1.00000
  Y2 Y 0.75797 0.75797 0.75797 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.63473 0.63473 0.63473 1.00000
  Hg3 Hg 0.11854 0.11854 0.11854 1.00000
  Hg4 Hg 0.88146 0.88146 0.88146 1.00000
  Hg5 Hg 0.36527 0.36527 0.36527 1.00000
Get direct link