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Np6AsSe12

Alexandria ALEX

Alex-ID: agm003689934 · Space group: R-3 (#148)

Basic Information

Formula
Np6AsSe12
Alex-ID
agm003689934
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
516.98
ų
Cell a
8.1666
Å
Cell b
8.1666
Å
Cell c
8.1666
Å
α angle
99.91
°
β angle
99.91
°
γ angle
99.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np6AsSe12
Np
6.00 · 31.6%
As
1.00 · 5.3%
Se
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
-0.9608
eV/atom
Corrected total energy
-142.4368
eV
Raw total energy
-142.4368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
65.5186
Total magnetisation
20.9981
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

As NpSe2

Computed at

2022-04-11 17:40:37.030527

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: agm003689934).

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 agm003689934
data_agm003689934
_cell_length_a     8.16661
_cell_length_b     8.16661
_cell_length_c     8.16661
_cell_angle_alpha  99.91031
_cell_angle_beta   99.91031
_cell_angle_gamma  99.91031
_cell_volume       516.98081
_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 0.69682 0.86680 0.37520 1.00000
  Np2 Np 0.62480 0.30318 0.13320 1.00000
  Np3 Np 0.13320 0.62480 0.30318 1.00000
  Np4 Np 0.30318 0.13320 0.62480 1.00000
  Np5 Np 0.37520 0.69682 0.86680 1.00000
  Np6 Np 0.86680 0.37520 0.69682 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.82258 0.57121 0.42430 1.00000
  Se2 Se 0.42430 0.82258 0.57121 1.00000
  Se3 Se 0.57121 0.42430 0.82258 1.00000
  Se4 Se 0.17742 0.42879 0.57570 1.00000
  Se5 Se 0.57570 0.17742 0.42879 1.00000
  Se6 Se 0.42879 0.57570 0.17742 1.00000
  Se7 Se 0.05518 0.95807 0.31901 1.00000
  Se8 Se 0.04193 0.68099 0.94482 1.00000
  Se9 Se 0.68099 0.94482 0.04193 1.00000
  Se10 Se 0.94482 0.04193 0.68099 1.00000
  Se11 Se 0.95807 0.31901 0.05518 1.00000
  Se12 Se 0.31901 0.05518 0.95807 1.00000
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