Navigation

HEAS Data Platform · Materials Science Database

Nd3(DyHo4)2

Alexandria ALEX

Alex-ID: agm003357066 · Space group: Cmmm (#65)

Basic Information

Formula
Nd3(DyHo4)2
Alex-ID
agm003357066
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
435.10
ų
Cell a
5.6295
Å
Cell b
7.7023
Å
Cell c
10.7482
Å
α angle
111.00
°
β angle
90.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(DyHo4)2
Nd
3.00 · 23.1%
Dy
2.00 · 15.4%
Ho
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2555
eV/atom
Formation energy
0.2512
eV/atom
Corrected total energy
-56.8867
eV
Raw total energy
-56.8867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.0873
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A2B3C8_150_spg65

Decomposition

Nd2DyHo6 NdDy4Ho NdDyHo

Computed at

2022-02-03 08:19:58.729458

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: agm003357066).

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 agm003357066
data_agm003357066
_cell_length_a     5.62955
_cell_length_b     7.70229
_cell_length_c     10.74821
_cell_angle_alpha  110.99619
_cell_angle_beta   90.02963
_cell_angle_gamma  90.00000
_cell_volume       435.10328
_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 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 1.00000 0.29232 1.00000 1.00000
  Nd3 Nd 0.00000 0.70768 0.00000 1.00000
  Dy1 Dy 0.49914 0.24125 0.48249 1.00000
  Dy2 Dy 0.50086 0.75875 0.51751 1.00000
  Ho1 Ho 0.00066 0.67156 0.34313 1.00000
  Ho2 Ho 0.99934 0.32844 0.65687 1.00000
  Ho3 Ho 0.99961 0.13524 0.27049 1.00000
  Ho4 Ho 0.00039 0.86476 0.72951 1.00000
  Ho5 Ho 0.49985 0.59948 0.78126 1.00000
  Ho6 Ho 0.49985 0.18178 0.78126 1.00000
  Ho7 Ho 0.50015 0.81822 0.21874 1.00000
  Ho8 Ho 0.50015 0.40052 0.21874 1.00000
Get direct link