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Np(InH2)4

Alexandria ALEX

Alex-ID: agm097869971 · Space group: P2 (#3)

Basic Information

Formula
Np(InH2)4
Alex-ID
agm097869971
Elements
3
Sites
13
Space group
P2 (#3)
Crystal system
monoclinic
Volume
189.61
ų
Cell a
5.6777
Å
Cell b
6.0843
Å
Cell c
6.2123
Å
α angle
117.93
°
β angle
89.99
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(InH2)4
Np
1.00 · 7.7%
In
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2171
eV/atom
Formation energy
0.0952
eV/atom
Corrected total energy
-48.6994
eV
Raw total energy
-48.6994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
8.2775
Total magnetisation
4.1243
μB

Additional Information

Prototype ID

AB4C8_896_spg1

Decomposition

InH2 In NpH3

Computed at

2025-04-29 23:32:37

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: agm097869971).

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 agm097869971
data_agm097869971
_cell_length_a     5.67767
_cell_length_b     6.08431
_cell_length_c     6.21232
_cell_angle_alpha  117.92553
_cell_angle_beta   89.98973
_cell_angle_gamma  90.02066
_cell_volume       189.61368
_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 0.48160 0.96150 0.96155 1.00000
  In1 In 0.97234 0.19669 0.24587 1.00000
  In2 In 0.97215 0.72648 0.67714 1.00000
  In3 In 0.75675 0.46147 0.96145 1.00000
  In4 In 0.33394 0.96157 0.46162 1.00000
  H1 H 0.65441 0.09008 0.32186 1.00000
  H2 H 0.50483 0.54804 0.68503 1.00000
  H3 H 0.36550 0.35226 0.25055 1.00000
  H4 H 0.46654 0.22261 0.80620 1.00000
  H5 H 0.46727 0.70053 0.11714 1.00000
  H6 H 0.36521 0.57075 0.67233 1.00000
  H7 H 0.50520 0.37484 0.23807 1.00000
  H8 H 0.65426 0.83318 0.60118 1.00000
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