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Nd(DyHo)4

Alexandria ALEX

Alex-ID: agm059265239 · Space group: P-1 (#2)

Basic Information

Formula
Nd(DyHo)4
Alex-ID
agm059265239
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
570.22
ų
Cell a
6.1926
Å
Cell b
8.8197
Å
Cell c
10.7390
Å
α angle
101.70
°
β angle
89.99
°
γ angle
96.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(DyHo)4
Nd
2.00 · 11.1%
Dy
8.00 · 44.4%
Ho
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
0.0019
eV/atom
Corrected total energy
-82.9689
eV
Raw total energy
-82.9689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
24.5416
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB4C4_375_spg2

Decomposition

Nd(DyHo3)2 NdDy4Ho Dy2Ho7

Computed at

2024-12-05 12:00:43

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: agm059265239).

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 agm059265239
data_agm059265239
_cell_length_a     6.19256
_cell_length_b     8.81967
_cell_length_c     10.73904
_cell_angle_alpha  101.69875
_cell_angle_beta   89.99286
_cell_angle_gamma  96.72779
_cell_volume       570.21977
_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 0.74979 0.99981 0.24978 1.00000
  Nd2 Nd 0.25021 0.00019 0.75022 1.00000
  Dy1 Dy 0.36152 0.66529 0.52686 1.00000
  Dy2 Dy 0.86121 0.66492 0.02677 1.00000
  Dy3 Dy 0.14041 0.33477 0.30549 1.00000
  Dy4 Dy 0.13864 0.33502 0.63870 1.00000
  Dy5 Dy 0.86136 0.66498 0.36130 1.00000
  Dy6 Dy 0.85959 0.66523 0.69451 1.00000
  Dy7 Dy 0.13879 0.33508 0.97323 1.00000
  Dy8 Dy 0.63848 0.33471 0.47314 1.00000
  Ho1 Ho 0.63816 0.33489 0.13828 1.00000
  Ho2 Ho 0.64038 0.33485 0.80598 1.00000
  Ho3 Ho 0.24971 0.99969 0.41660 1.00000
  Ho4 Ho 0.74968 0.00032 0.91689 1.00000
  Ho5 Ho 0.75029 0.00031 0.58340 1.00000
  Ho6 Ho 0.25032 0.99968 0.08311 1.00000
  Ho7 Ho 0.36184 0.66511 0.86172 1.00000
  Ho8 Ho 0.35962 0.66515 0.19402 1.00000
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