Navigation

HEAS Data Platform · Materials Science Database

Dy2ScHg5

Alexandria ALEX

Alex-ID: agm013685232 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Dy2ScHg5
Alex-ID
agm013685232
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
190.32
ų
Cell a
9.0104
Å
Cell b
9.0104
Å
Cell c
9.0104
Å
α angle
32.74
°
β angle
32.74
°
γ angle
32.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2ScHg5
Dy
2.00 · 25.0%
Sc
1.00 · 12.5%
Hg
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3795
eV/atom
Corrected total energy
-20.3797
eV
Raw total energy
-20.3797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1200
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_163_spg166

Decomposition

Dy2ScHg5

Computed at

2025-01-19 05:51:46

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: agm013685232).

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 agm013685232
data_agm013685232
_cell_length_a     9.01044
_cell_length_b     9.01044
_cell_length_c     9.01044
_cell_angle_alpha  32.73827
_cell_angle_beta   32.73827
_cell_angle_gamma  32.73827
_cell_volume       190.31763
_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
  Dy1 Dy 0.24218 0.24218 0.24218 1.00000
  Dy2 Dy 0.75782 0.75782 0.75782 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.63450 0.63450 0.63450 1.00000
  Hg3 Hg 0.11861 0.11861 0.11861 1.00000
  Hg4 Hg 0.88139 0.88139 0.88139 1.00000
  Hg5 Hg 0.36550 0.36550 0.36550 1.00000
Get direct link