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Nd2Hf2Np3

Alexandria ALEX

Alex-ID: agm011363350 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Hf2Np3
Alex-ID
agm011363350
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.29
ų
Cell a
3.6103
Å
Cell b
5.8095
Å
Cell c
8.6642
Å
α angle
109.70
°
β angle
95.26
°
γ angle
89.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Hf2Np3
Nd
2.00 · 28.6%
Hf
2.00 · 28.6%
Np
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2810
eV/atom
Formation energy
0.2810
eV/atom
Corrected total energy
-66.3071
eV
Raw total energy
-66.3071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
13.9493
Total magnetisation
1.5877
μB

Additional Information

Prototype ID

A2B2C3_811_spg12

Decomposition

Nd Hf Np

Computed at

2024-03-07 06:59:15.270162

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: agm011363350).

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 agm011363350
data_agm011363350
_cell_length_a     3.61033
_cell_length_b     5.80951
_cell_length_c     8.66419
_cell_angle_alpha  109.70445
_cell_angle_beta   95.25528
_cell_angle_gamma  89.86868
_cell_volume       170.28562
_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 0.43979 0.18413 0.36877 1.00000
  Nd2 Nd 0.56021 0.81587 0.63123 1.00000
  Hf1 Hf 0.99789 0.63343 0.26700 1.00000
  Hf2 Hf 0.00211 0.36657 0.73300 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.49898 0.29235 0.00026 1.00000
  Np3 Np 0.50102 0.70765 0.99974 1.00000
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