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Np4ZnSe8

Alexandria ALEX

Alex-ID: agm098002831 · Space group: C2 (#5)

Basic Information

Formula
Np4ZnSe8
Alex-ID
agm098002831
Elements
3
Sites
13
Space group
C2 (#5)
Crystal system
monoclinic
Volume
394.71
ų
Cell a
6.5704
Å
Cell b
8.3639
Å
Cell c
8.3613
Å
α angle
119.03
°
β angle
99.26
°
γ angle
80.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4ZnSe8
Np
4.00 · 30.8%
Zn
1.00 · 7.7%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1425
eV/atom
Formation energy
-0.9311
eV/atom
Corrected total energy
-93.0708
eV
Raw total energy
-93.0708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
32.1784
Total magnetisation
0.3516
μB

Additional Information

Prototype ID

AB4C8_16_spg12

Decomposition

Np3Se5 ZnSe NpSe2

Computed at

2025-06-22 20:54:37

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: agm098002831).

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 agm098002831
data_agm098002831
_cell_length_a     6.57039
_cell_length_b     8.36386
_cell_length_c     8.36135
_cell_angle_alpha  119.02701
_cell_angle_beta   99.26442
_cell_angle_gamma  80.75219
_cell_volume       394.71149
_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 0.00052 0.01403 0.01386 1.00000
  Np2 Np 0.97702 0.01279 0.50831 1.00000
  Np3 Np 0.02249 0.50828 0.01248 1.00000
  Np4 Np 0.00006 0.50508 0.50458 1.00000
  Zn1 Zn 0.49931 0.88566 0.88545 1.00000
  Se1 Se 0.74581 0.85345 0.66567 1.00000
  Se2 Se 0.75268 0.85364 0.14197 1.00000
  Se3 Se 0.77590 0.37099 0.67265 1.00000
  Se4 Se 0.77548 0.36249 0.15310 1.00000
  Se5 Se 0.25405 0.66461 0.85360 1.00000
  Se6 Se 0.22385 0.67252 0.37066 1.00000
  Se7 Se 0.24764 0.14312 0.85424 1.00000
  Se8 Se 0.22519 0.15333 0.36342 1.00000
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