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NpH2I3

Alexandria ALEX

Alex-ID: agm005666500 · Space group: Cmcm (#63)

Basic Information

Formula
NpH2I3
Alex-ID
agm005666500
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
713.01
ų
Cell a
10.2181
Å
Cell b
10.2149
Å
Cell c
7.7426
Å
α angle
89.94
°
β angle
89.49
°
γ angle
118.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpH2I3
Np
2.00 · 16.7%
H
4.00 · 33.3%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.6163
eV/atom
Corrected total energy
-55.5370
eV
Raw total energy
-55.5369
eV

Electronic Structure

Indirect band gap
0.0048
eV
Direct band gap
0.0201
eV
DOS at Fermi level
8.0413
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C3_1727_spg194

Decomposition

NpH2I3

Computed at

2023-07-09 23:22:00.733621

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: agm005666500).

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 agm005666500
data_agm005666500
_cell_length_a     10.21813
_cell_length_b     10.21494
_cell_length_c     7.74262
_cell_angle_alpha  89.93920
_cell_angle_beta   89.48885
_cell_angle_gamma  118.07713
_cell_volume       713.00736
_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 0.00000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  H1 H 0.33735 0.65953 0.20151 1.00000
  H2 H 0.65849 0.33822 0.70176 1.00000
  H3 H 0.66265 0.34047 0.79849 1.00000
  H4 H 0.34151 0.66178 0.29824 1.00000
  I1 I 0.73039 0.86903 0.25327 1.00000
  I2 I 0.13057 0.26969 0.24814 1.00000
  I3 I 0.13885 0.86146 0.24858 1.00000
  I4 I 0.26961 0.13097 0.74673 1.00000
  I5 I 0.86943 0.73031 0.75186 1.00000
  I6 I 0.86115 0.13854 0.75142 1.00000
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