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NdDy4Ho3

Alexandria ALEX

Alex-ID: agm017757283 · Space group: C2/m (#12)

Basic Information

Formula
NdDy4Ho3
Alex-ID
agm017757283
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.64
ų
Cell a
12.0299
Å
Cell b
12.0299
Å
Cell c
6.1593
Å
α angle
75.17
°
β angle
104.83
°
γ angle
162.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy4Ho3
Nd
1.00 · 12.5%
Dy
4.00 · 50.0%
Ho
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.0011
eV/atom
Corrected total energy
-36.9315
eV
Raw total energy
-36.9315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
9.4406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_436_spg65

Decomposition

Nd(DyHo3)2 NdDy4Ho Dy2Ho7

Computed at

2025-01-21 05:39:33

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: agm017757283).

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 agm017757283
data_agm017757283
_cell_length_a     12.02989
_cell_length_b     12.02989
_cell_length_c     6.15933
_cell_angle_alpha  75.17341
_cell_angle_beta   104.82659
_cell_angle_gamma  162.93727
_cell_volume       252.63601
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.37420 0.62580 0.70938 1.00000
  Dy2 Dy 0.62580 0.37420 0.29062 1.00000
  Dy3 Dy 0.25053 0.74947 0.25046 1.00000
  Dy4 Dy 0.74947 0.25053 0.74954 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.12549 0.87451 0.78902 1.00000
  Ho3 Ho 0.87451 0.12549 0.21098 1.00000
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