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Np(AuI3)2

Alexandria ALEX

Alex-ID: agm005685783 · Space group: C2/c (#15)

Basic Information

Formula
Np(AuI3)2
Alex-ID
agm005685783
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
896.13
ų
Cell a
7.5845
Å
Cell b
10.9252
Å
Cell c
10.9252
Å
α angle
92.60
°
β angle
95.33
°
γ angle
95.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(AuI3)2
Np
2.00 · 11.1%
Au
4.00 · 22.2%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-0.4395
eV/atom
Corrected total energy
-65.5029
eV
Raw total energy
-65.5029
eV

Electronic Structure

Indirect band gap
0.0168
eV
Direct band gap
0.0188
eV
DOS at Fermi level
17.4129
Total magnetisation
5.8591
μB

Additional Information

Prototype ID

AB2C6_848_spg15

Decomposition

NpI4 AuI

Computed at

2023-07-07 12:05:28.853318

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: agm005685783).

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 agm005685783
data_agm005685783
_cell_length_a     7.58449
_cell_length_b     10.92517
_cell_length_c     10.92517
_cell_angle_alpha  92.59769
_cell_angle_beta   95.33274
_cell_angle_gamma  95.33275
_cell_volume       896.12987
_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 0.25000 0.92234 0.07766 1.00000
  Np2 Np 0.75000 0.07766 0.92234 1.00000
  Au1 Au 0.21099 0.39917 0.39682 1.00000
  Au2 Au 0.28901 0.60318 0.60083 1.00000
  Au3 Au 0.78901 0.60083 0.60318 1.00000
  Au4 Au 0.71099 0.39682 0.39917 1.00000
  I1 I 0.45562 0.27426 0.49949 1.00000
  I2 I 0.04438 0.50051 0.72574 1.00000
  I3 I 0.54438 0.72574 0.50051 1.00000
  I4 I 0.95562 0.49949 0.27426 1.00000
  I5 I 0.85646 0.08139 0.67568 1.00000
  I6 I 0.64354 0.32432 0.91861 1.00000
  I7 I 0.14354 0.91861 0.32432 1.00000
  I8 I 0.35646 0.67568 0.08139 1.00000
  I9 I 0.11070 0.17765 0.05038 1.00000
  I10 I 0.38930 0.94962 0.82235 1.00000
  I11 I 0.88930 0.82235 0.94962 1.00000
  I12 I 0.61070 0.05038 0.17765 1.00000
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