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Nd5Dy3Ho

Alexandria ALEX

Alex-ID: agm005960768 · Space group: C2/c (#15)

Basic Information

Formula
Nd5Dy3Ho
Alex-ID
agm005960768
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
626.71
ų
Cell a
6.3023
Å
Cell b
10.9774
Å
Cell c
11.7879
Å
α angle
124.88
°
β angle
90.00
°
γ angle
106.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Dy3Ho
Nd
10.00 · 55.6%
Dy
6.00 · 33.3%
Ho
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2781
eV/atom
Formation energy
0.2753
eV/atom
Corrected total energy
-79.5484
eV
Raw total energy
-79.5483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
24.4384
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_368_spg15

Decomposition

NdDyHo Nd3Dy5 Nd

Computed at

2023-08-01 04:21:47.462438

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: agm005960768).

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 agm005960768
data_agm005960768
_cell_length_a     6.30229
_cell_length_b     10.97741
_cell_length_c     11.78793
_cell_angle_alpha  124.88121
_cell_angle_beta   90.00000
_cell_angle_gamma  106.68186
_cell_volume       626.70867
_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 0.40611 0.00000 0.75000 1.00000
  Nd2 Nd 0.64458 0.63939 0.97006 1.00000
  Nd3 Nd 0.80391 0.27387 0.11690 1.00000
  Nd4 Nd 0.35542 0.36061 0.02994 1.00000
  Nd5 Nd 0.53004 0.72613 0.38310 1.00000
  Nd6 Nd 0.59389 0.00000 0.25000 1.00000
  Nd7 Nd 0.99482 0.63939 0.47006 1.00000
  Nd8 Nd 0.00518 0.36061 0.52994 1.00000
  Nd9 Nd 0.46996 0.27387 0.61690 1.00000
  Nd10 Nd 0.19609 0.72613 0.88310 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.39519 0.35282 0.32540 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.60481 0.64718 0.67460 1.00000
  Dy5 Dy 0.95763 0.35282 0.82540 1.00000
  Dy6 Dy 0.04237 0.64718 0.17460 1.00000
  Ho1 Ho 0.89631 0.00000 0.75000 1.00000
  Ho2 Ho 0.10369 0.00000 0.25000 1.00000
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