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NdDy4Pu2Nb

Alexandria ALEX

Alex-ID: agm013328864 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
NdDy4Pu2Nb
Alex-ID
agm013328864
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
227.52
ų
Cell a
4.8117
Å
Cell b
4.8117
Å
Cell c
9.8267
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy4Pu2Nb
Nd
1.00 · 12.5%
Dy
4.00 · 50.0%
Pu
2.00 · 25.0%
Nb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2076
eV/atom
Formation energy
0.2060
eV/atom
Corrected total energy
-60.2728
eV
Raw total energy
-60.2728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
21.9031
Total magnetisation
11.9460
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Nd2Dy7 NdDy8 Pu Nb

Computed at

2024-05-30 06:10:28.440970

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: agm013328864).

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 agm013328864
data_agm013328864
_cell_length_a     4.81174
_cell_length_b     4.81174
_cell_length_c     9.82673
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.51653
_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 0.00000 1.00000
  Dy1 Dy 0.50000 0.00000 0.72596 1.00000
  Dy2 Dy 0.50000 0.00000 0.27404 1.00000
  Dy3 Dy 0.00000 0.50000 0.27404 1.00000
  Dy4 Dy 0.00000 0.50000 0.72596 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
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