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Nd2Zr2Np3

Alexandria ALEX

Alex-ID: agm010066940 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Zr2Np3
Alex-ID
agm010066940
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.05
ų
Cell a
6.0881
Å
Cell b
6.0881
Å
Cell c
8.1983
Å
α angle
85.65
°
β angle
85.65
°
γ angle
36.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Zr2Np3
Nd
2.00 · 28.6%
Zr
2.00 · 28.6%
Np
3.00 · 42.9%

Energy & Stability

Energy above hull
0.3090
eV/atom
Formation energy
0.3090
eV/atom
Corrected total energy
-63.2999
eV
Raw total energy
-63.2999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
16.4733
Total magnetisation
6.1153
μB

Additional Information

Prototype ID

A2B2C3_237_spg12

Decomposition

Nd Zr Np

Computed at

2024-04-21 01:20:16.879785

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: agm010066940).

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 agm010066940
data_agm010066940
_cell_length_a     6.08812
_cell_length_b     6.08812
_cell_length_c     8.19832
_cell_angle_alpha  85.65176
_cell_angle_beta   85.65176
_cell_angle_gamma  36.00053
_cell_volume       178.04591
_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 0.13018 0.13018 0.56080 1.00000
  Nd2 Nd 0.86982 0.86982 0.43920 1.00000
  Zr1 Zr 0.73174 0.73174 0.85744 1.00000
  Zr2 Zr 0.26826 0.26826 0.14256 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.55022 0.55022 0.18275 1.00000
  Np3 Np 0.44978 0.44978 0.81725 1.00000
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