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NdDy5Ho

Alexandria ALEX

Alex-ID: agm005757852 · Space group: C2/c (#15)

Basic Information

Formula
NdDy5Ho
Alex-ID
agm005757852
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
452.31
ų
Cell a
6.7584
Å
Cell b
6.7584
Å
Cell c
13.6326
Å
α angle
61.89
°
β angle
61.89
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy5Ho
Nd
2.00 · 14.3%
Dy
10.00 · 71.4%
Ho
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1977
eV/atom
Formation energy
0.1938
eV/atom
Corrected total energy
-62.0264
eV
Raw total energy
-62.0263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
16.0284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_370_spg15

Decomposition

NdDy4Ho NdDy8 Dy5Ho

Computed at

2023-07-14 14:35:25.844295

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: agm005757852).

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 agm005757852
data_agm005757852
_cell_length_a     6.75845
_cell_length_b     6.75845
_cell_length_c     13.63256
_cell_angle_alpha  61.88544
_cell_angle_beta   61.88544
_cell_angle_gamma  59.96227
_cell_volume       452.30516
_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
  Nd1 Nd 0.71957 0.28043 0.75000 1.00000
  Nd2 Nd 0.28043 0.71957 0.25000 1.00000
  Dy1 Dy 0.15920 0.39487 0.75392 1.00000
  Dy2 Dy 0.65374 0.68919 0.49954 1.00000
  Dy3 Dy 0.39487 0.15920 0.25392 1.00000
  Dy4 Dy 0.15917 0.84083 0.75000 1.00000
  Dy5 Dy 0.31081 0.34626 0.00046 1.00000
  Dy6 Dy 0.68919 0.65374 0.99954 1.00000
  Dy7 Dy 0.84083 0.15917 0.25000 1.00000
  Dy8 Dy 0.60513 0.84080 0.74608 1.00000
  Dy9 Dy 0.34626 0.31081 0.50046 1.00000
  Dy10 Dy 0.84080 0.60513 0.24608 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
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