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NpHgI3

Alexandria ALEX

Alex-ID: agm005757903 · Space group: R-3m (#166)

Basic Information

Formula
NpHgI3
Alex-ID
agm005757903
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
491.65
ų
Cell a
8.2530
Å
Cell b
8.2530
Å
Cell c
9.6007
Å
α angle
64.54
°
β angle
64.54
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpHgI3
Np
2.00 · 20.0%
Hg
2.00 · 20.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0881
eV/atom
Formation energy
-0.6139
eV/atom
Corrected total energy
-42.0427
eV
Raw total energy
-42.0427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
22.9671
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC3_5659_spg12

Decomposition

NpI3 Hg

Computed at

2023-07-07 19:03:36.457590

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: agm005757903).

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 agm005757903
data_agm005757903
_cell_length_a     8.25302
_cell_length_b     8.25302
_cell_length_c     9.60072
_cell_angle_alpha  64.54413
_cell_angle_beta   64.54413
_cell_angle_gamma  59.99985
_cell_volume       491.64629
_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 0.33338 0.33338 0.99985 1.00000
  Np2 Np 0.66662 0.66662 0.00015 1.00000
  Hg1 Hg 0.11457 0.11456 0.65630 1.00000
  Hg2 Hg 0.88544 0.88543 0.34370 1.00000
  I1 I 0.42013 0.92010 0.23971 1.00000
  I2 I 0.92010 0.42007 0.23971 1.00000
  I3 I 0.42007 0.42013 0.23971 1.00000
  I4 I 0.57987 0.57993 0.76029 1.00000
  I5 I 0.07990 0.57987 0.76029 1.00000
  I6 I 0.57993 0.07990 0.76029 1.00000
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