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Np(In3I4)2

Alexandria ALEX

Alex-ID: agm072991908 · Space group: R-3 (#148)

Basic Information

Formula
Np(In3I4)2
Alex-ID
agm072991908
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
606.64
ų
Cell a
8.4680
Å
Cell b
8.4680
Å
Cell c
8.4680
Å
α angle
88.54
°
β angle
88.54
°
γ angle
88.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(In3I4)2
Np
1.00 · 6.7%
In
6.00 · 40.0%
I
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1322
eV/atom
Formation energy
-0.3971
eV/atom
Corrected total energy
-47.9156
eV
Raw total energy
-47.9156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9120
Total magnetisation
4.2975
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

InI NpI3 In

Computed at

2024-10-06 13:05:44.575342

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: agm072991908).

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 agm072991908
data_agm072991908
_cell_length_a     8.46803
_cell_length_b     8.46803
_cell_length_c     8.46803
_cell_angle_alpha  88.53986
_cell_angle_beta   88.53986
_cell_angle_gamma  88.53986
_cell_volume       606.64050
_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
  In1 In 0.81112 0.57679 0.43623 1.00000
  In2 In 0.57679 0.43623 0.81112 1.00000
  In3 In 0.43623 0.81112 0.57679 1.00000
  In4 In 0.18888 0.42321 0.56377 1.00000
  In5 In 0.42321 0.56377 0.18888 1.00000
  In6 In 0.56377 0.18888 0.42321 1.00000
  I1 I 0.77602 0.77602 0.77602 1.00000
  I2 I 0.22398 0.22398 0.22398 1.00000
  I3 I 0.21032 0.68411 0.87838 1.00000
  I4 I 0.68411 0.87838 0.21032 1.00000
  I5 I 0.87838 0.21032 0.68411 1.00000
  I6 I 0.78968 0.31589 0.12162 1.00000
  I7 I 0.31589 0.12162 0.78968 1.00000
  I8 I 0.12162 0.78968 0.31589 1.00000
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