Navigation

HEAS Data Platform · Materials Science Database

NpInHgI6

Alexandria ALEX

Alex-ID: agm005100203 · Space group: P312 (#149)

Basic Information

Formula
NpInHgI6
Alex-ID
agm005100203
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
481.60
ų
Cell a
7.8239
Å
Cell b
7.8233
Å
Cell c
9.0860
Å
α angle
89.99
°
β angle
89.99
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpInHgI6
Np
1.00 · 11.1%
In
1.00 · 11.1%
Hg
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-0.5651
eV/atom
Corrected total energy
-30.4577
eV
Raw total energy
-30.4577
eV

Electronic Structure

Indirect band gap
0.0010
eV
Direct band gap
0.0133
eV
DOS at Fermi level
7.9907
Total magnetisation
4.0385
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

InI2 NpI3 HgI

Computed at

2022-12-15 22:30:36.241409

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: agm005100203).

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 agm005100203
data_agm005100203
_cell_length_a     7.82389
_cell_length_b     7.82330
_cell_length_c     9.08601
_cell_angle_alpha  89.99238
_cell_angle_beta   89.98916
_cell_angle_gamma  59.99291
_cell_volume       481.59913
_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 0.66666 0.66663 0.50000 1.00000
  In1 In 0.33333 0.33334 0.50000 1.00000
  Hg1 Hg 0.99996 0.00004 0.99997 1.00000
  I1 I 0.00657 0.35911 0.30878 1.00000
  I2 I 0.35908 0.00661 0.69123 1.00000
  I3 I 0.63425 0.35913 0.69122 1.00000
  I4 I 0.00652 0.63430 0.69119 1.00000
  I5 I 0.35912 0.63432 0.30878 1.00000
  I6 I 0.63427 0.00657 0.30873 1.00000
Get direct link