Navigation

HEAS Data Platform · Materials Science Database

Nd6DyHo

Alexandria ALEX

Alex-ID: agm005779906 · Space group: Fmmm (#69)

Basic Information

Formula
Nd6DyHo
Alex-ID
agm005779906
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
274.21
ų
Cell a
6.3036
Å
Cell b
6.3036
Å
Cell c
8.1629
Å
α angle
105.14
°
β angle
105.14
°
γ angle
108.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6DyHo
Nd
6.00 · 75.0%
Dy
1.00 · 12.5%
Ho
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
0.0199
eV/atom
Corrected total energy
-37.6570
eV
Raw total energy
-37.6570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
12.3247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_839_spg69

Decomposition

NdDyHo Nd

Computed at

2023-07-25 00:05:40.589868

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: agm005779906).

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 agm005779906
data_agm005779906
_cell_length_a     6.30364
_cell_length_b     6.30362
_cell_length_c     8.16286
_cell_angle_alpha  105.13539
_cell_angle_beta   105.13622
_cell_angle_gamma  108.89037
_cell_volume       274.20739
_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 0.62330 0.12330 0.24662 1.00000
  Nd2 Nd 0.87666 0.37672 0.75339 1.00000
  Nd3 Nd 0.24991 0.24997 0.49990 1.00000
  Nd4 Nd 0.12334 0.62328 0.24661 1.00000
  Nd5 Nd 0.37670 0.87670 0.75338 1.00000
  Nd6 Nd 0.75009 0.75003 0.50010 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
Get direct link