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Dy3HoSc2

Alexandria ALEX

Alex-ID: agm017018794 · Space group: Imma (#74)

Basic Information

Formula
Dy3HoSc2
Alex-ID
agm017018794
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
346.73
ų
Cell a
9.1261
Å
Cell b
9.1261
Å
Cell c
9.1261
Å
α angle
148.93
°
β angle
116.16
°
γ angle
72.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3HoSc2
Dy
6.00 · 50.0%
Ho
2.00 · 16.7%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
0.0471
eV/atom
Corrected total energy
-61.5404
eV
Raw total energy
-61.5404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
19.7558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2573_spg12

Decomposition

Dy2Ho7 Dy5Ho Sc

Computed at

2025-04-14 07:14:15

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: agm017018794).

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 agm017018794
data_agm017018794
_cell_length_a     9.12607
_cell_length_b     9.12607
_cell_length_c     9.12607
_cell_angle_alpha  148.93353
_cell_angle_beta   116.15657
_cell_angle_gamma  72.69880
_cell_volume       346.73417
_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 0.17331 0.66604 0.50727 1.00000
  Dy2 Dy 0.34123 0.33396 0.00727 1.00000
  Dy3 Dy 0.50000 0.00000 0.50000 1.00000
  Dy4 Dy 0.82669 0.33396 0.49273 1.00000
  Dy5 Dy 0.00000 0.00000 0.00000 1.00000
  Dy6 Dy 0.65877 0.66604 0.99273 1.00000
  Ho1 Ho 0.08464 0.83464 0.25000 1.00000
  Ho2 Ho 0.91536 0.16536 0.75000 1.00000
  Sc1 Sc 0.41533 0.16533 0.25000 1.00000
  Sc2 Sc 0.74961 0.49961 0.25000 1.00000
  Sc3 Sc 0.58467 0.83467 0.75000 1.00000
  Sc4 Sc 0.25039 0.50039 0.75000 1.00000
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