Navigation

HEAS Data Platform · Materials Science Database

Np2InSe4

Alexandria ALEX

Alex-ID: agm096310076 · Space group: Pm (#6)

Basic Information

Formula
Np2InSe4
Alex-ID
agm096310076
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
220.09
ų
Cell a
4.2282
Å
Cell b
7.1311
Å
Cell c
7.2999
Å
α angle
89.31
°
β angle
90.01
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2InSe4
Np
2.00 · 28.6%
In
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0886
eV/atom
Formation energy
-0.9183
eV/atom
Corrected total energy
-49.0415
eV
Raw total energy
-49.0415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
19.4462
Total magnetisation
6.9995
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

InSe Np2Se3

Computed at

2025-04-11 13:02:54

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: agm096310076).

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 agm096310076
data_agm096310076
_cell_length_a     4.22819
_cell_length_b     7.13114
_cell_length_c     7.29992
_cell_angle_alpha  89.31349
_cell_angle_beta   90.00601
_cell_angle_gamma  89.99495
_cell_volume       220.09014
_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 0.99997 0.98130 0.00141 1.00000
  Np2 Np 0.49960 0.01410 0.49926 1.00000
  In1 In 0.00111 0.49485 0.99759 1.00000
  Se1 Se 0.50004 0.21041 0.83998 1.00000
  Se2 Se 0.99951 0.21629 0.32262 1.00000
  Se3 Se 0.99967 0.79985 0.65522 1.00000
  Se4 Se 0.50010 0.78319 0.18392 1.00000
Get direct link