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Dy4Y7Ho

Alexandria ALEX

Alex-ID: agm061040100 · Space group: P-1 (#2)

Basic Information

Formula
Dy4Y7Ho
Alex-ID
agm061040100
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
383.40
ų
Cell a
6.2122
Å
Cell b
7.1853
Å
Cell c
8.8360
Å
α angle
89.99
°
β angle
103.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Y7Ho
Dy
4.00 · 33.3%
Y
7.00 · 58.3%
Ho
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
0.0034
eV/atom
Corrected total energy
-68.1946
eV
Raw total energy
-68.1946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
17.9477
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C7_521_spg2

Decomposition

Y5Ho Dy5Ho DyY5

Computed at

2025-01-07 05:38:46

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: agm061040100).

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 agm061040100
data_agm061040100
_cell_length_a     6.21216
_cell_length_b     7.18531
_cell_length_c     8.83596
_cell_angle_alpha  89.99340
_cell_angle_beta   103.56687
_cell_angle_gamma  90.00494
_cell_volume       383.39923
_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 0.72342 0.74968 0.66637 1.00000
  Dy2 Dy 0.27658 0.25032 0.33363 1.00000
  Dy3 Dy 0.77818 0.49990 0.33521 1.00000
  Dy4 Dy 0.22182 0.50010 0.66479 1.00000
  Y1 Y 0.50080 0.75015 0.99911 1.00000
  Y2 Y 0.49920 0.24985 0.00089 1.00000
  Y3 Y 0.27903 0.74970 0.33419 1.00000
  Y4 Y 0.72097 0.25030 0.66581 1.00000
  Y5 Y 0.77851 0.99994 0.33419 1.00000
  Y6 Y 0.00000 0.50000 0.00000 1.00000
  Y7 Y 0.22149 0.00006 0.66581 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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