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DyY7Ho4

Alexandria ALEX

Alex-ID: agm003665560 · Space group: C2/m (#12)

Basic Information

Formula
DyY7Ho4
Alex-ID
agm003665560
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.87
ų
Cell a
5.8622
Å
Cell b
9.5834
Å
Cell c
8.5473
Å
α angle
61.62
°
β angle
69.94
°
γ angle
72.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY7Ho4
Dy
1.00 · 8.3%
Y
7.00 · 58.3%
Ho
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2484
eV/atom
Formation energy
0.2434
eV/atom
Corrected total energy
-65.2384
eV
Raw total energy
-65.2384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
20.7607
Total magnetisation
0.5327
μB

Additional Information

Prototype ID

AB4C7_93_spg12

Decomposition

Dy2Ho7 Y5Ho Dy5Ho

Computed at

2022-04-20 17:57:48.092456

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: agm003665560).

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 agm003665560
data_agm003665560
_cell_length_a     5.86217
_cell_length_b     9.58337
_cell_length_c     8.54729
_cell_angle_alpha  61.61746
_cell_angle_beta   69.94476
_cell_angle_gamma  72.19061
_cell_volume       390.87081
_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
  Y1 Y 0.78647 0.87845 0.54861 1.00000
  Y2 Y 0.21353 0.12155 0.45139 1.00000
  Y3 Y 0.08079 0.55968 0.27875 1.00000
  Y4 Y 0.91921 0.44032 0.72125 1.00000
  Y5 Y 0.21014 0.76660 0.81313 1.00000
  Y6 Y 0.50000 0.00000 0.00000 1.00000
  Y7 Y 0.78986 0.23340 0.18687 1.00000
  Ho1 Ho 0.57304 0.30039 0.55352 1.00000
  Ho2 Ho 0.42696 0.69961 0.44648 1.00000
  Ho3 Ho 0.67238 0.61471 0.04054 1.00000
  Ho4 Ho 0.32762 0.38529 0.95946 1.00000
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