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Np4Se6Cl

Alexandria ALEX

Alex-ID: agm003663112 · Space group: P-6m2 (#187)

Basic Information

Formula
Np4Se6Cl
Alex-ID
agm003663112
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
269.05
ų
Cell a
3.9510
Å
Cell b
8.8675
Å
Cell c
8.8675
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4Se6Cl
Np
4.00 · 36.4%
Se
6.00 · 54.5%
Cl
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1538
eV/atom
Formation energy
-1.1399
eV/atom
Corrected total energy
-86.4998
eV
Raw total energy
-86.4998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.7410
Total magnetisation
15.0024
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

Np3Se5 NpCl3 Np2Se3

Computed at

2022-04-08 10:50:20.394151

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: agm003663112).

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 agm003663112
data_agm003663112
_cell_length_a     3.95103
_cell_length_b     8.86746
_cell_length_c     8.86746
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.05436
_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 0.50000 0.82099 0.64197 1.00000
  Np2 Np 0.50000 0.35803 0.17901 1.00000
  Np3 Np 0.50000 0.82099 0.17901 1.00000
  Np4 Np 0.00000 0.33333 0.66667 1.00000
  Se1 Se 0.00000 0.53965 0.07931 1.00000
  Se2 Se 0.50000 0.61239 0.80619 1.00000
  Se3 Se 0.00000 0.53965 0.46035 1.00000
  Se4 Se 0.00000 0.92069 0.46035 1.00000
  Se5 Se 0.50000 0.19381 0.80619 1.00000
  Se6 Se 0.50000 0.19381 0.38761 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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