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Np(HI3)4

Alexandria ALEX

Alex-ID: agm099436795 · Space group: P1 (#1)

Basic Information

Formula
Np(HI3)4
Alex-ID
agm099436795
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
813.78
ų
Cell a
6.0904
Å
Cell b
12.8767
Å
Cell c
10.4969
Å
α angle
88.76
°
β angle
97.75
°
γ angle
86.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(HI3)4
Np
1.00 · 5.9%
H
4.00 · 23.5%
I
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
-0.2161
eV/atom
Corrected total energy
-48.1745
eV
Raw total energy
-48.1745
eV

Electronic Structure

Indirect band gap
0.1289
eV
Direct band gap
0.1493
eV
DOS at Fermi level
7.2533
Total magnetisation
2.9347
μB

Additional Information

Prototype ID

AB4C12_841_spg1

Decomposition

NpI4 H6I I

Computed at

2025-04-22 05:43:44

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: agm099436795).

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 agm099436795
data_agm099436795
_cell_length_a     6.09043
_cell_length_b     12.87665
_cell_length_c     10.49692
_cell_angle_alpha  88.76293
_cell_angle_beta   97.75297
_cell_angle_gamma  86.48602
_cell_volume       813.78401
_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 0.42952 0.80685 0.78660 1.00000
  H1 H 0.61109 0.16453 0.91077 1.00000
  H2 H 0.22321 0.94740 0.43524 1.00000
  H3 H 0.21355 0.53390 0.98416 1.00000
  H4 H 0.87420 0.40067 0.41682 1.00000
  I1 I 0.39273 0.03366 0.76688 1.00000
  I2 I 0.77942 0.93670 0.20931 1.00000
  I3 I 0.46091 0.58091 0.79578 1.00000
  I4 I 0.62861 0.43578 0.33032 1.00000
  I5 I 0.46843 0.79318 0.08299 1.00000
  I6 I 0.34721 0.79986 0.49736 1.00000
  I7 I 0.73595 0.26230 0.98379 1.00000
  I8 I 0.25314 0.34906 0.54137 1.00000
  I9 I 0.93125 0.80948 0.80812 1.00000
  I10 I 0.05799 0.51880 0.09958 1.00000
  I11 I 0.00409 0.30847 0.73835 1.00000
  I12 I 0.08871 0.06845 0.36255 1.00000
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