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NdDyHo

Alexandria ALEX

Alex-ID: agm017709071 · Space group: Cmcm (#63)

Basic Information

Formula
NdDyHo
Alex-ID
agm017709071
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
197.56
ų
Cell a
9.6222
Å
Cell b
9.6222
Å
Cell c
5.7784
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDyHo
Nd
2.00 · 33.3%
Dy
2.00 · 33.3%
Ho
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0291
eV/atom
Formation energy
0.0244
eV/atom
Corrected total energy
-27.7628
eV
Raw total energy
-27.7628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6194
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_56_spg63

Decomposition

NdDyHo

Computed at

2025-04-16 16:37:11

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: agm017709071).

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 agm017709071
data_agm017709071
_cell_length_a     9.62223
_cell_length_b     9.62223
_cell_length_c     5.77842
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.32992
_cell_volume       197.55808
_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 0.22340 0.77660 0.25000 1.00000
  Nd2 Nd 0.77660 0.22340 0.75000 1.00000
  Dy1 Dy 0.89208 0.10792 0.25000 1.00000
  Dy2 Dy 0.10792 0.89208 0.75000 1.00000
  Ho1 Ho 0.55363 0.44637 0.25000 1.00000
  Ho2 Ho 0.44637 0.55363 0.75000 1.00000
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