Navigation

HEAS Data Platform · Materials Science Database

NpAg2PbI8

Alexandria ALEX

Alex-ID: agm004913636 · Space group: P-1 (#2)

Basic Information

Formula
NpAg2PbI8
Alex-ID
agm004913636
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
521.85
ų
Cell a
7.6215
Å
Cell b
7.8811
Å
Cell c
9.3213
Å
α angle
72.08
°
β angle
90.01
°
γ angle
101.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAg2PbI8
Np
1.00 · 8.3%
Ag
2.00 · 16.7%
Pb
1.00 · 8.3%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.5508
eV/atom
Corrected total energy
-41.3616
eV
Raw total energy
-41.3616
eV

Electronic Structure

Indirect band gap
0.1988
eV
Direct band gap
0.2020
eV
DOS at Fermi level
3.4236
Total magnetisation
2.9889
μB

Additional Information

Prototype ID

ABC2D8_290_spg2

Decomposition

NpPbI6 AgI

Computed at

2022-08-10 05:26:33.221158

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: agm004913636).

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 agm004913636
data_agm004913636
_cell_length_a     7.62145
_cell_length_b     7.88114
_cell_length_c     9.32133
_cell_angle_alpha  72.08328
_cell_angle_beta   90.01370
_cell_angle_gamma  101.03895
_cell_volume       521.85012
_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
  Ag1 Ag 0.53870 0.35213 0.66784 1.00000
  Ag2 Ag 0.46130 0.64787 0.33216 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  I1 I 0.10409 0.74978 0.29803 1.00000
  I2 I 0.63602 0.76318 0.04122 1.00000
  I3 I 0.87658 0.22464 0.17363 1.00000
  I4 I 0.89591 0.25022 0.70197 1.00000
  I5 I 0.36398 0.23682 0.95878 1.00000
  I6 I 0.12342 0.77536 0.82637 1.00000
  I7 I 0.60229 0.74543 0.58118 1.00000
  I8 I 0.39771 0.25457 0.41882 1.00000
Get direct link