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Np(SeI2)2

Alexandria ALEX

Alex-ID: agm005995956 · Space group: C2/m (#12)

Basic Information

Formula
Np(SeI2)2
Alex-ID
agm005995956
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.58
ų
Cell a
4.1538
Å
Cell b
8.5002
Å
Cell c
9.5471
Å
α angle
92.87
°
β angle
102.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(SeI2)2
Np
1.00 · 14.3%
Se
2.00 · 28.6%
I
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1016
eV/atom
Formation energy
-0.4359
eV/atom
Corrected total energy
-29.1738
eV
Raw total energy
-29.1738
eV

Electronic Structure

Indirect band gap
0.0026
eV
Direct band gap
0.0283
eV
DOS at Fermi level
10.1494
Total magnetisation
3.1534
μB

Additional Information

Prototype ID

AB2C4_2724_spg12

Decomposition

NpI4 Se

Computed at

2023-10-15 23:06:00

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: agm005995956).

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 agm005995956
data_agm005995956
_cell_length_a     4.15379
_cell_length_b     8.50016
_cell_length_c     9.54713
_cell_angle_alpha  92.87239
_cell_angle_beta   102.56449
_cell_angle_gamma  89.99990
_cell_volume       328.58211
_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
  Se1 Se 0.24764 0.42569 0.49528 1.00000
  Se2 Se 0.75236 0.57431 0.50472 1.00000
  I1 I 0.14836 0.90667 0.29671 1.00000
  I2 I 0.85164 0.09333 0.70329 1.00000
  I3 I 0.46061 0.74461 0.92121 1.00000
  I4 I 0.53939 0.25539 0.07879 1.00000
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