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Nd6Dy2Ho3

Alexandria ALEX

Alex-ID: agm003349201 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd6Dy2Ho3
Alex-ID
agm003349201
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
385.64
ų
Cell a
4.7673
Å
Cell b
4.7673
Å
Cell c
17.2997
Å
α angle
97.92
°
β angle
97.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Dy2Ho3
Nd
6.00 · 54.5%
Dy
2.00 · 18.2%
Ho
3.00 · 27.3%

Energy & Stability

Energy above hull
0.3028
eV/atom
Formation energy
0.2998
eV/atom
Corrected total energy
-48.2800
eV
Raw total energy
-48.2800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_166_spg139

Decomposition

NdDyHo Nd NdHo2

Computed at

2022-02-02 18:25:06.001298

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: agm003349201).

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 agm003349201
data_agm003349201
_cell_length_a     4.76731
_cell_length_b     4.76731
_cell_length_c     17.29973
_cell_angle_alpha  97.91973
_cell_angle_beta   97.91973
_cell_angle_gamma  90.00000
_cell_volume       385.63797
_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 0.12022 0.62022 0.24045 1.00000
  Nd2 Nd 0.62022 0.12022 0.24045 1.00000
  Nd3 Nd 0.87978 0.37978 0.75955 1.00000
  Nd4 Nd 0.37978 0.87978 0.75955 1.00000
  Nd5 Nd 0.70413 0.70413 0.40826 1.00000
  Nd6 Nd 0.29587 0.29587 0.59174 1.00000
  Dy1 Dy 0.45498 0.45498 0.90996 1.00000
  Dy2 Dy 0.54502 0.54502 0.09004 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.80500 0.80500 0.61000 1.00000
  Ho3 Ho 0.19500 0.19500 0.39000 1.00000
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