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Nd2Dy2Np3

Alexandria ALEX

Alex-ID: agm009823219 · Space group: P-1 (#2)

Basic Information

Formula
Nd2Dy2Np3
Alex-ID
agm009823219
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
192.60
ų
Cell a
3.4837
Å
Cell b
5.2014
Å
Cell c
10.7812
Å
α angle
81.49
°
β angle
85.48
°
γ angle
89.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy2Np3
Nd
2.00 · 28.6%
Dy
2.00 · 28.6%
Np
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2033
eV/atom
Formation energy
0.2017
eV/atom
Corrected total energy
-56.1629
eV
Raw total energy
-56.1629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
15.2494
Total magnetisation
1.2236
μB

Additional Information

Prototype ID

A2B2C3_6_spg65

Decomposition

Nd3Dy5 Nd Np

Computed at

2024-03-31 08:17:58

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: agm009823219).

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 agm009823219
data_agm009823219
_cell_length_a     3.48368
_cell_length_b     5.20139
_cell_length_c     10.78117
_cell_angle_alpha  81.49031
_cell_angle_beta   85.47938
_cell_angle_gamma  89.63356
_cell_volume       192.59981
_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 0.77957 0.27522 0.40935 1.00000
  Nd2 Nd 0.22043 0.72478 0.59065 1.00000
  Dy1 Dy 0.30400 0.82179 0.24964 1.00000
  Dy2 Dy 0.69600 0.17821 0.75036 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.25769 0.60223 0.93067 1.00000
  Np3 Np 0.74231 0.39777 0.06933 1.00000
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