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Nd2Dy2Np5

Alexandria ALEX

Alex-ID: agm009974730 · Space group: P-1 (#2)

Basic Information

Formula
Nd2Dy2Np5
Alex-ID
agm009974730
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
231.46
ų
Cell a
3.4684
Å
Cell b
6.4652
Å
Cell c
10.6608
Å
α angle
100.44
°
β angle
94.62
°
γ angle
80.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy2Np5
Nd
2.00 · 22.2%
Dy
2.00 · 22.2%
Np
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3055
eV/atom
Formation energy
0.3042
eV/atom
Corrected total energy
-80.7185
eV
Raw total energy
-80.7185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
22.5037
Total magnetisation
3.0830
μB

Additional Information

Prototype ID

A2B2C5_1282_spg12

Decomposition

Nd3Dy5 Nd Np

Computed at

2024-03-07 10:30:37.285527

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: agm009974730).

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 agm009974730
data_agm009974730
_cell_length_a     3.46844
_cell_length_b     6.46523
_cell_length_c     10.66082
_cell_angle_alpha  100.44165
_cell_angle_beta   94.62249
_cell_angle_gamma  80.33843
_cell_volume       231.45664
_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 0.89837 0.85929 0.66778 1.00000
  Nd2 Nd 0.10163 0.14071 0.33222 1.00000
  Dy1 Dy 0.40252 0.63458 0.37228 1.00000
  Dy2 Dy 0.59748 0.36542 0.62772 1.00000
  Np1 Np 0.23384 0.30016 0.88460 1.00000
  Np2 Np 0.76616 0.69984 0.11540 1.00000
  Np3 Np 0.58834 0.33343 0.09547 1.00000
  Np4 Np 0.41166 0.66657 0.90453 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
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