Navigation

HEAS Data Platform · Materials Science Database

Nd(Dy2Y)2

Alexandria ALEX

Alex-ID: agm041843674 · Space group: R3m (#160)

Basic Information

Formula
Nd(Dy2Y)2
Alex-ID
agm041843674
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
229.17
ų
Cell a
19.8864
Å
Cell b
19.8864
Å
Cell c
19.8864
Å
α angle
10.55
°
β angle
10.55
°
γ angle
10.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(Dy2Y)2
Nd
1.00 · 14.3%
Dy
4.00 · 57.1%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
0.0302
eV/atom
Corrected total energy
-35.9023
eV
Raw total energy
-35.9023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
13.4455
Total magnetisation
0.0181
μB

Additional Information

Prototype ID

AB2C4_430_spg160

Decomposition

NdDy4Y Dy5Y NdY2

Computed at

2025-04-19 13:03:17

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: agm041843674).

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 agm041843674
data_agm041843674
_cell_length_a     19.88644
_cell_length_b     19.88644
_cell_length_c     19.88644
_cell_angle_alpha  10.55469
_cell_angle_beta   10.55469
_cell_angle_gamma  10.55469
_cell_volume       229.16864
_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 0.04789 0.04789 0.04789 1.00000
  Dy1 Dy 0.42996 0.42996 0.42996 1.00000
  Dy2 Dy 0.52405 0.52405 0.52405 1.00000
  Dy3 Dy 0.33285 0.33285 0.33285 1.00000
  Dy4 Dy 0.95309 0.95309 0.95309 1.00000
  Y1 Y 0.23844 0.23844 0.23844 1.00000
  Y2 Y 0.14372 0.14372 0.14372 1.00000
Get direct link