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Dy8HoSc3

Alexandria ALEX

Alex-ID: agm005998078 · Space group: P1 (#1)

Basic Information

Formula
Dy8HoSc3
Alex-ID
agm005998078
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
358.96
ų
Cell a
5.7875
Å
Cell b
9.2728
Å
Cell c
8.9654
Å
α angle
124.04
°
β angle
111.91
°
γ angle
88.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8HoSc3
Dy
8.00 · 66.7%
Ho
1.00 · 8.3%
Sc
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0820
eV/atom
Formation energy
0.0804
eV/atom
Corrected total energy
-59.4384
eV
Raw total energy
-59.4384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0265
eV
DOS at Fermi level
19.7414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_299_spg8

Decomposition

Dy5Ho Dy Sc

Computed at

2023-09-12 18:00:07

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: agm005998078).

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 agm005998078
data_agm005998078
_cell_length_a     5.78748
_cell_length_b     9.27277
_cell_length_c     8.96542
_cell_angle_alpha  124.03546
_cell_angle_beta   111.91479
_cell_angle_gamma  88.66592
_cell_volume       358.96122
_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 0.47760 0.86769 0.09333 1.00000
  Dy2 Dy 0.25287 0.84727 0.40768 1.00000
  Dy3 Dy 0.87613 0.61625 0.90244 1.00000
  Dy4 Dy 0.09628 0.13431 0.27371 1.00000
  Dy5 Dy 0.89897 0.86631 0.72008 1.00000
  Dy6 Dy 0.12696 0.37849 0.08940 1.00000
  Dy7 Dy 0.53374 0.12567 0.91973 1.00000
  Dy8 Dy 0.74332 0.15894 0.59137 1.00000
  Ho1 Ho 0.29533 0.60292 0.58925 1.00000
  Sc1 Sc 0.31383 0.38456 0.77749 1.00000
  Sc2 Sc 0.68663 0.38780 0.40626 1.00000
  Sc3 Sc 0.69662 0.59945 0.22584 1.00000
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