Navigation

HEAS Data Platform · Materials Science Database

Nd14DyPu

Alexandria ALEX

Alex-ID: agm005805609 · Space group: P4/mmm (#123)

Basic Information

Formula
Nd14DyPu
Alex-ID
agm005805609
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
552.37
ų
Cell a
7.3176
Å
Cell b
7.3176
Å
Cell c
10.3156
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd14DyPu
Nd
14.00 · 87.5%
Dy
1.00 · 6.3%
Pu
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
0.0465
eV/atom
Corrected total energy
-85.0052
eV
Raw total energy
-85.0052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
31.8833
Total magnetisation
-6.6305
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Nd3Dy5 Nd Pu

Computed at

2023-07-19 02:04:21.535502

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: agm005805609).

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 agm005805609
data_agm005805609
_cell_length_a     7.31756
_cell_length_b     7.31756
_cell_length_c     10.31561
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.97449
_cell_volume       552.36641
_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 0.37525 0.62475 0.50000 1.00000
  Nd2 Nd 0.87486 0.12514 0.50000 1.00000
  Nd3 Nd 0.87509 0.62527 0.00000 1.00000
  Nd4 Nd 0.87496 0.62487 0.50000 1.00000
  Nd5 Nd 0.37473 0.12491 0.00000 1.00000
  Nd6 Nd 0.37513 0.12504 0.50000 1.00000
  Nd7 Nd 0.62631 0.87631 0.75451 1.00000
  Nd8 Nd 0.62631 0.87631 0.24549 1.00000
  Nd9 Nd 0.12369 0.37369 0.75451 1.00000
  Nd10 Nd 0.12369 0.37369 0.24549 1.00000
  Nd11 Nd 0.12384 0.87616 0.75411 1.00000
  Nd12 Nd 0.12384 0.87616 0.24589 1.00000
  Nd13 Nd 0.62621 0.37379 0.75472 1.00000
  Nd14 Nd 0.62621 0.37379 0.24528 1.00000
  Dy1 Dy 0.37480 0.62520 0.00000 1.00000
  Pu1 Pu 0.87508 0.12492 0.00000 1.00000
Get direct link