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Ba2NpI8

Alexandria ALEX

Alex-ID: agm005901902 · Space group: C2/m (#12)

Basic Information

Formula
Ba2NpI8
Alex-ID
agm005901902
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
580.27
ų
Cell a
7.6925
Å
Cell b
8.5532
Å
Cell c
9.6243
Å
α angle
88.64
°
β angle
113.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NpI8
Np
1.00 · 9.1%
I
8.00 · 72.7%
Ba
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-1.2739
eV/atom
Corrected total energy
-43.2001
eV
Raw total energy
-43.2001
eV

Electronic Structure

Indirect band gap
0.2802
eV
Direct band gap
0.2802
eV
DOS at Fermi level
3.8763
Total magnetisation
2.9999
μB

Additional Information

Prototype ID

AB2C8_1516_spg12

Decomposition

BaNpI6 BaI2

Computed at

2023-10-19 16:52:23.400851

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: agm005901902).

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 agm005901902
data_agm005901902
_cell_length_a     7.69254
_cell_length_b     8.55316
_cell_length_c     9.62428
_cell_angle_alpha  88.63500
_cell_angle_beta   113.55580
_cell_angle_gamma  90.00000
_cell_volume       580.27190
_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
  I1 I 0.72557 0.26486 0.95986 1.00000
  I2 I 0.23429 0.26486 0.95986 1.00000
  I3 I 0.27443 0.73514 0.04014 1.00000
  I4 I 0.68461 0.42830 0.36922 1.00000
  I5 I 0.76571 0.73514 0.04014 1.00000
  I6 I 0.16794 0.05031 0.33588 1.00000
  I7 I 0.83206 0.94969 0.66412 1.00000
  I8 I 0.31539 0.57170 0.63078 1.00000
  Ba1 Ba 0.13572 0.45743 0.27145 1.00000
  Ba2 Ba 0.86428 0.54257 0.72855 1.00000
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