Navigation

HEAS Data Platform · Materials Science Database

Dy3(HoSi2)2

Alexandria ALEX

Alex-ID: agm033287563 · Space group: P2_1/c (#14)

Basic Information

Formula
Dy3(HoSi2)2
Alex-ID
agm033287563
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
414.80
ų
Cell a
7.3948
Å
Cell b
7.6790
Å
Cell c
7.6213
Å
α angle
90.00
°
β angle
106.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(HoSi2)2
Dy
6.00 · 33.3%
Ho
4.00 · 22.2%
Si
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.7472
eV/atom
Corrected total energy
-102.7704
eV
Raw total energy
-102.7704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2265
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C4_216_spg64

Decomposition

Dy3Ho2Si3 Ho5Si3 DySi

Computed at

2025-02-03 04:39:12

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: agm033287563).

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 agm033287563
data_agm033287563
_cell_length_a     7.39481
_cell_length_b     7.67905
_cell_length_c     7.62127
_cell_angle_alpha  90.00000
_cell_angle_beta   106.57259
_cell_angle_gamma  90.00000
_cell_volume       414.79697
_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 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.41286 0.81856 0.80034 1.00000
  Dy4 Dy 0.08714 0.31856 0.19966 1.00000
  Dy5 Dy 0.58714 0.18144 0.19966 1.00000
  Dy6 Dy 0.91286 0.68144 0.80034 1.00000
  Ho1 Ho 0.24693 0.31855 0.75705 1.00000
  Ho2 Ho 0.25307 0.81855 0.24295 1.00000
  Ho3 Ho 0.75307 0.68145 0.24295 1.00000
  Ho4 Ho 0.74693 0.18145 0.75705 1.00000
  Si1 Si 0.62381 0.47126 0.92002 1.00000
  Si2 Si 0.87619 0.97126 0.07998 1.00000
  Si3 Si 0.37619 0.52874 0.07998 1.00000
  Si4 Si 0.12381 0.02874 0.92002 1.00000
  Si5 Si 0.37720 0.12052 0.48956 1.00000
  Si6 Si 0.12280 0.62052 0.51044 1.00000
  Si7 Si 0.62280 0.87948 0.51044 1.00000
  Si8 Si 0.87720 0.37948 0.48956 1.00000
Get direct link