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Dy6Y5Ho

Alexandria ALEX

Alex-ID: agm003676027 · Space group: C2/m (#12)

Basic Information

Formula
Dy6Y5Ho
Alex-ID
agm003676027
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.12
ų
Cell a
11.7734
Å
Cell b
6.1559
Å
Cell c
6.1509
Å
α angle
59.97
°
β angle
85.02
°
γ angle
80.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Y5Ho
Dy
6.00 · 50.0%
Y
5.00 · 41.7%
Ho
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
0.0211
eV/atom
Corrected total energy
-64.2631
eV
Raw total energy
-64.2631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
17.0310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_52_spg12

Decomposition

Dy5Ho DyY5

Computed at

2022-04-10 04:43:32.246876

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: agm003676027).

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 agm003676027
data_agm003676027
_cell_length_a     11.77337
_cell_length_b     6.15590
_cell_length_c     6.15091
_cell_angle_alpha  59.97319
_cell_angle_beta   85.02403
_cell_angle_gamma  80.01820
_cell_volume       380.11984
_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 0.75048 0.08252 0.33262 1.00000
  Dy2 Dy 0.24952 0.58487 0.33262 1.00000
  Dy3 Dy 0.24950 0.24994 1.00000 1.00000
  Dy4 Dy 0.75050 0.75006 0.00000 1.00000
  Dy5 Dy 0.75048 0.41513 0.66738 1.00000
  Dy6 Dy 0.24952 0.91748 0.66738 1.00000
  Y1 Y 0.50000 0.16668 0.66664 1.00000
  Y2 Y 0.00000 0.33335 0.33330 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Y4 Y 1.00000 0.66665 0.66670 1.00000
  Y5 Y 0.50000 0.83332 0.33336 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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