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NpNi2H7

Alexandria ALEX

Alex-ID: agm006200898 · Space group: Cmm2 (#35)

Basic Information

Formula
NpNi2H7
Alex-ID
agm006200898
Elements
3
Sites
10
Space group
Cmm2 (#35)
Crystal system
orthorhombic
Volume
70.40
ų
Cell a
4.5011
Å
Cell b
6.0481
Å
Cell c
4.3463
Å
α angle
135.91
°
β angle
58.77
°
γ angle
111.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpNi2H7
Np
1.00 · 10.0%
H
7.00 · 70.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1179
eV/atom
Formation energy
-0.1233
eV/atom
Corrected total energy
-48.4201
eV
Raw total energy
-48.4201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
9.8688
Total magnetisation
3.4351
μB

Additional Information

Prototype ID

AB2C7_1373_spg35

Decomposition

Np(NiH3)2 H2

Computed at

2023-11-24 12:58:26

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: agm006200898).

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 agm006200898
data_agm006200898
_cell_length_a     4.50108
_cell_length_b     6.04812
_cell_length_c     4.34630
_cell_angle_alpha  135.91085
_cell_angle_beta   58.77425
_cell_angle_gamma  111.83635
_cell_volume       70.39786
_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 0.97284 0.32743 0.96844 1.00000
  H1 H 0.04134 0.82772 0.33399 1.00000
  H2 H 0.90511 0.82772 0.60380 1.00000
  H3 H 0.47293 0.56203 0.70397 1.00000
  H4 H 0.97321 0.10343 0.24450 1.00000
  H5 H 0.47300 0.07016 0.71125 1.00000
  H6 H 0.47329 0.10381 0.24473 1.00000
  H7 H 0.97385 0.56233 0.70269 1.00000
  Ni1 Ni 0.29377 0.83630 0.83681 1.00000
  Ni2 Ni 0.65305 0.83647 0.11797 1.00000
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