Navigation

HEAS Data Platform · Materials Science Database

Nd(DyNi)2

Alexandria ALEX

Alex-ID: agm044530968 · Space group: Cmmm (#65)

Basic Information

Formula
Nd(DyNi)2
Alex-ID
agm044530968
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
116.44
ų
Cell a
7.5520
Å
Cell b
7.5520
Å
Cell c
3.7102
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(DyNi)2
Nd
1.00 · 20.0%
Dy
2.00 · 40.0%
Ni
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
-0.3136
eV/atom
Corrected total energy
-27.1157
eV
Raw total energy
-27.1157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7881
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C2_4_spg65

Decomposition

DyNi Nd

Computed at

2025-04-16 20:07:09

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: agm044530968).

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 agm044530968
data_agm044530968
_cell_length_a     7.55195
_cell_length_b     7.55195
_cell_length_c     3.71018
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.61184
_cell_volume       116.44471
_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 0.50000 1.00000
  Dy1 Dy 0.34455 0.65545 0.00000 1.00000
  Dy2 Dy 0.65545 0.34455 0.00000 1.00000
  Ni1 Ni 0.80087 0.19913 0.50000 1.00000
  Ni2 Ni 0.19913 0.80087 0.50000 1.00000
Get direct link