Navigation

HEAS Data Platform · Materials Science Database

NpICl2

Alexandria ALEX

Alex-ID: agm005683240 · Space group: Cc (#9)

Basic Information

Formula
NpICl2
Alex-ID
agm005683240
Elements
3
Sites
8
Space group
Cc (#9)
Crystal system
monoclinic
Volume
324.52
ų
Cell a
7.3005
Å
Cell b
7.3005
Å
Cell c
7.8942
Å
α angle
108.96
°
β angle
108.96
°
γ angle
110.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpICl2
Np
2.00 · 25.0%
I
2.00 · 25.0%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-1.7152
eV/atom
Corrected total energy
-47.7187
eV
Raw total energy
-47.7187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
16.0181
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2_405_spg9

Decomposition

NpCl3 NpI3

Computed at

2023-07-11 21:55:58.870666

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: agm005683240).

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 agm005683240
data_agm005683240
_cell_length_a     7.30052
_cell_length_b     7.30052
_cell_length_c     7.89419
_cell_angle_alpha  108.96143
_cell_angle_beta   108.96144
_cell_angle_gamma  110.32006
_cell_volume       324.52196
_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 0.11649 0.43029 0.41765 1.00000
  Np2 Np 0.43029 0.11649 0.91765 1.00000
  I1 I 0.56936 0.87216 0.62377 1.00000
  I2 I 0.87216 0.56936 0.12377 1.00000
  Cl1 Cl 0.24689 0.24702 0.65157 1.00000
  Cl2 Cl 0.69222 0.07325 0.22075 1.00000
  Cl3 Cl 0.24702 0.24689 0.15157 1.00000
  Cl4 Cl 0.07325 0.69222 0.72075 1.00000
Get direct link