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Nd3Ho5Np3

Alexandria ALEX

Alex-ID: agm008334751 · Space group: P1 (#1)

Basic Information

Formula
Nd3Ho5Np3
Alex-ID
agm008334751
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
329.57
ų
Cell a
6.0392
Å
Cell b
7.5609
Å
Cell c
8.5504
Å
α angle
111.78
°
β angle
114.59
°
γ angle
82.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Ho5Np3
Nd
3.00 · 27.3%
Ho
5.00 · 45.5%
Np
3.00 · 27.3%

Energy & Stability

Energy above hull
0.3465
eV/atom
Formation energy
0.3441
eV/atom
Corrected total energy
-72.2468
eV
Raw total energy
-72.2468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
30.4518
Total magnetisation
12.9842
μB

Additional Information

Prototype ID

A3B3C5_94_spg1

Decomposition

Nd NdHo2 Np

Computed at

2024-07-11 03:44:40.560778

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: agm008334751).

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 agm008334751
data_agm008334751
_cell_length_a     6.03918
_cell_length_b     7.56091
_cell_length_c     8.55036
_cell_angle_alpha  111.77819
_cell_angle_beta   114.58707
_cell_angle_gamma  82.43392
_cell_volume       329.56549
_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 0.80851 0.10818 0.27891 1.00000
  Nd2 Nd 0.72922 0.82581 0.81764 1.00000
  Nd3 Nd 0.19612 0.18503 0.08888 1.00000
  Ho1 Ho 0.98144 0.63061 0.18441 1.00000
  Ho2 Ho 0.89924 0.36114 0.72703 1.00000
  Ho3 Ho 0.10892 0.91051 0.63134 1.00000
  Ho4 Ho 0.28514 0.43932 0.54379 1.00000
  Ho5 Ho 0.35936 0.71370 0.99958 1.00000
  Np1 Np 0.48558 0.95243 0.45475 1.00000
  Np2 Np 0.54141 0.27293 0.90542 1.00000
  Np3 Np 0.60506 0.60034 0.36824 1.00000
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