Navigation

HEAS Data Platform · Materials Science Database

Np(Nb3Se4)2

Alexandria ALEX

Alex-ID: agm003700536 · Space group: R-3 (#148)

Basic Information

Formula
Np(Nb3Se4)2
Alex-ID
agm003700536
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
324.67
ų
Cell a
6.8824
Å
Cell b
6.8824
Å
Cell c
6.8824
Å
α angle
86.97
°
β angle
86.97
°
γ angle
86.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(Nb3Se4)2
Np
1.00 · 6.7%
Nb
6.00 · 40.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1326
eV/atom
Formation energy
-0.7398
eV/atom
Corrected total energy
-112.3805
eV
Raw total energy
-112.3805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.8096
Total magnetisation
4.4276
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Nb2Se Np2Se3 Nb3Se4

Computed at

2022-04-13 14:29:14.531050

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: agm003700536).

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 agm003700536
data_agm003700536
_cell_length_a     6.88235
_cell_length_b     6.88235
_cell_length_c     6.88235
_cell_angle_alpha  86.96886
_cell_angle_beta   86.96886
_cell_angle_gamma  86.96886
_cell_volume       324.67313
_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
  Nb1 Nb 0.58438 0.44711 0.79163 1.00000
  Nb2 Nb 0.44711 0.79163 0.58438 1.00000
  Nb3 Nb 0.79163 0.58438 0.44711 1.00000
  Nb4 Nb 0.41562 0.55289 0.20837 1.00000
  Nb5 Nb 0.55289 0.20837 0.41562 1.00000
  Nb6 Nb 0.20837 0.41562 0.55289 1.00000
  Se1 Se 0.76778 0.76778 0.76778 1.00000
  Se2 Se 0.23222 0.23222 0.23222 1.00000
  Se3 Se 0.61568 0.87382 0.23042 1.00000
  Se4 Se 0.87382 0.23042 0.61568 1.00000
  Se5 Se 0.23042 0.61568 0.87382 1.00000
  Se6 Se 0.38432 0.12618 0.76958 1.00000
  Se7 Se 0.12618 0.76958 0.38432 1.00000
  Se8 Se 0.76958 0.38432 0.12618 1.00000
Get direct link