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NdDyNi

Alexandria ALEX

Alex-ID: agm005685968 · Space group: C2/m (#12)

Basic Information

Formula
NdDyNi
Alex-ID
agm005685968
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.31
ų
Cell a
3.7364
Å
Cell b
7.0011
Å
Cell c
6.3892
Å
α angle
104.53
°
β angle
106.99
°
γ angle
74.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDyNi
Nd
2.00 · 33.3%
Dy
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-0.2449
eV/atom
Corrected total energy
-31.7893
eV
Raw total energy
-31.7893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0836
eV
DOS at Fermi level
6.4161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8386_spg12

Decomposition

DyNi Nd

Computed at

2023-06-17 23:57:12.664960

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: agm005685968).

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 agm005685968
data_agm005685968
_cell_length_a     3.73641
_cell_length_b     7.00111
_cell_length_c     6.38923
_cell_angle_alpha  104.52830
_cell_angle_beta   106.98807
_cell_angle_gamma  74.52113
_cell_volume       151.31141
_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 0.07526 0.52868 0.07458 1.00000
  Nd2 Nd 0.74062 0.68595 0.56285 1.00000
  Dy1 Dy 0.49255 0.22090 0.60209 1.00000
  Dy2 Dy 0.32323 0.99372 0.03527 1.00000
  Ni1 Ni 0.78555 0.27739 0.24425 1.00000
  Ni2 Ni 0.03007 0.93706 0.39307 1.00000
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