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Nd2Np5H2

Alexandria ALEX

Alex-ID: agm007165604 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Np5H2
Alex-ID
agm007165604
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.51
ų
Cell a
3.4929
Å
Cell b
3.9527
Å
Cell c
12.7405
Å
α angle
98.90
°
β angle
86.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Np5H2
Nd
2.00 · 22.2%
Np
5.00 · 55.6%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3474
eV/atom
Formation energy
0.1061
eV/atom
Corrected total energy
-79.7727
eV
Raw total energy
-79.7727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
19.4530
Total magnetisation
2.6530
μB

Additional Information

Prototype ID

A2B2C5_611_spg12

Decomposition

Nd Np NdH2

Computed at

2024-07-18 07:00:05.178681

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: agm007165604).

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 agm007165604
data_agm007165604
_cell_length_a     3.49295
_cell_length_b     3.95265
_cell_length_c     12.74048
_cell_angle_alpha  98.89823
_cell_angle_beta   86.83024
_cell_angle_gamma  90.00318
_cell_volume       173.51075
_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 0.15710 0.13775 0.27565 1.00000
  Nd2 Nd 0.84290 0.86225 0.72435 1.00000
  Np1 Np 0.34680 0.45866 0.91730 1.00000
  Np2 Np 0.65320 0.54134 0.08270 1.00000
  Np3 Np 0.65468 0.73266 0.46512 1.00000
  Np4 Np 0.34532 0.26734 0.53488 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  H1 H 0.67264 0.63541 0.27269 1.00000
  H2 H 0.32736 0.36459 0.72731 1.00000
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