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Nd2Dy3Ho4

Alexandria ALEX

Alex-ID: agm033003986 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Dy3Ho4
Alex-ID
agm033003986
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.36
ų
Cell a
9.5060
Å
Cell b
9.5060
Å
Cell c
9.5484
Å
α angle
64.81
°
β angle
115.19
°
γ angle
158.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy3Ho4
Nd
2.00 · 22.2%
Dy
3.00 · 33.3%
Ho
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-0.0035
eV/atom
Corrected total energy
-41.7015
eV
Raw total energy
-41.7015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1391
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1800_spg2

Decomposition

Nd2DyHo6 NdDy4Ho NdDyHo

Computed at

2025-01-05 18:52:40

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: agm033003986).

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 agm033003986
data_agm033003986
_cell_length_a     9.50596
_cell_length_b     9.50596
_cell_length_c     9.54841
_cell_angle_alpha  64.80659
_cell_angle_beta   115.19341
_cell_angle_gamma  158.23176
_cell_volume       288.35677
_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 0.33443 0.66557 0.00073 1.00000
  Nd2 Nd 0.66557 0.33443 0.99927 1.00000
  Dy1 Dy 0.85267 0.14733 0.33718 1.00000
  Dy2 Dy 0.14733 0.85267 0.66282 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.81468 0.18532 0.66407 1.00000
  Ho2 Ho 0.18532 0.81468 0.33593 1.00000
  Ho3 Ho 0.51905 0.48095 0.33476 1.00000
  Ho4 Ho 0.48095 0.51905 0.66524 1.00000
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