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NpCr(NiH4)2

Alexandria ALEX

Alex-ID: agm007303898 · Space group: C2/m (#12)

Basic Information

Formula
NpCr(NiH4)2
Alex-ID
agm007303898
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
93.42
ų
Cell a
3.3212
Å
Cell b
4.7171
Å
Cell c
6.4142
Å
α angle
96.14
°
β angle
89.99
°
γ angle
110.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCr(NiH4)2
Np
1.00 · 8.3%
Cr
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1397
eV/atom
Formation energy
-0.0784
eV/atom
Corrected total energy
-60.9909
eV
Raw total energy
-60.9909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
7.6978
Total magnetisation
7.2711
μB

Additional Information

Prototype ID

ABC2D8_13_spg5

Decomposition

CrH Np(NiH3)2 H2

Computed at

2024-07-18 07:33:17.470307

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: agm007303898).

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 agm007303898
data_agm007303898
_cell_length_a     3.32122
_cell_length_b     4.71708
_cell_length_c     6.41420
_cell_angle_alpha  96.13903
_cell_angle_beta   89.99449
_cell_angle_gamma  110.64258
_cell_volume       93.42056
_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
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.29921 0.59866 0.15842 1.00000
  Ni2 Ni 0.70079 0.40134 0.84158 1.00000
  H1 H 0.87464 0.74723 0.77513 1.00000
  H2 H 0.20086 0.40155 0.88961 1.00000
  H3 H 0.51835 0.03743 0.82714 1.00000
  H4 H 0.12536 0.25277 0.22487 1.00000
  H5 H 0.79914 0.59845 0.11039 1.00000
  H6 H 0.48165 0.96257 0.17286 1.00000
  H7 H 0.32070 0.64199 0.41943 1.00000
  H8 H 0.67930 0.35801 0.58057 1.00000
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