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DyHo(ScHg2)2

Alexandria ALEX

Alex-ID: agm024093622 · Space group: R-3m (#166)

Basic Information

Formula
DyHo(ScHg2)2
Alex-ID
agm024093622
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
190.20
ų
Cell a
8.8783
Å
Cell b
8.8783
Å
Cell c
8.8783
Å
α angle
33.53
°
β angle
33.53
°
γ angle
33.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyHo(ScHg2)2
Dy
1.00 · 12.5%
Ho
1.00 · 12.5%
Sc
2.00 · 25.0%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.4157
eV/atom
Corrected total energy
-26.6144
eV
Raw total energy
-26.6144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
8.9356
Total magnetisation
0.2168
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

DyHg DyHo4Hg5 ScHg

Computed at

2024-12-20 09:23:05

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: agm024093622).

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 agm024093622
data_agm024093622
_cell_length_a     8.87826
_cell_length_b     8.87826
_cell_length_c     8.87826
_cell_angle_alpha  33.53123
_cell_angle_beta   33.53123
_cell_angle_gamma  33.53123
_cell_volume       190.19595
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.24994 0.24994 0.24994 1.00000
  Sc2 Sc 0.75006 0.75006 0.75006 1.00000
  Hg1 Hg 0.87468 0.87468 0.87468 1.00000
  Hg2 Hg 0.62462 0.62462 0.62462 1.00000
  Hg3 Hg 0.12532 0.12532 0.12532 1.00000
  Hg4 Hg 0.37538 0.37538 0.37538 1.00000
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