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Nd3Dy5Ho4

Alexandria ALEX

Alex-ID: agm005698111 · Space group: P-1 (#2)

Basic Information

Formula
Nd3Dy5Ho4
Alex-ID
agm005698111
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
385.67
ų
Cell a
7.1373
Å
Cell b
11.2873
Å
Cell c
12.8671
Å
α angle
151.29
°
β angle
56.39
°
γ angle
129.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Dy5Ho4
Nd
3.00 · 25.0%
Dy
5.00 · 41.7%
Ho
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
0.0194
eV/atom
Corrected total energy
-55.4168
eV
Raw total energy
-55.4168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
15.4630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

Nd2DyHo6 NdDy4Ho NdDyHo

Computed at

2023-06-29 12:35:07.794940

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: agm005698111).

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 agm005698111
data_agm005698111
_cell_length_a     7.13734
_cell_length_b     11.28726
_cell_length_c     12.86714
_cell_angle_alpha  151.28570
_cell_angle_beta   56.39174
_cell_angle_gamma  129.24879
_cell_volume       385.66821
_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 0.58496 0.16795 0.33378 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.41504 0.83205 0.66622 1.00000
  Dy1 Dy 0.33289 0.66804 0.83489 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.74873 0.50138 0.00121 1.00000
  Dy4 Dy 0.25127 0.49862 0.99879 1.00000
  Dy5 Dy 0.66711 0.33196 0.16511 1.00000
  Ho1 Ho 0.91783 0.83481 0.66831 1.00000
  Ho2 Ho 0.83287 0.66655 0.83369 1.00000
  Ho3 Ho 0.16713 0.33345 0.16631 1.00000
  Ho4 Ho 0.08217 0.16519 0.33169 1.00000
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