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Np5As4Se

Alexandria ALEX

Alex-ID: agm057968166 · Space group: I4/m (#87)

Basic Information

Formula
Np5As4Se
Alex-ID
agm057968166
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
245.85
ų
Cell a
7.1228
Å
Cell b
7.1228
Å
Cell c
7.1228
Å
α angle
99.59
°
β angle
99.59
°
γ angle
131.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np5As4Se
Np
5.00 · 50.0%
As
4.00 · 40.0%
Se
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-0.7734
eV/atom
Corrected total energy
-94.5262
eV
Raw total energy
-94.5262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
40.3053
Total magnetisation
19.9905
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

Np6As5Se Np3As2Se

Computed at

2025-02-28 10:38:02

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: agm057968166).

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 agm057968166
data_agm057968166
_cell_length_a     7.12284
_cell_length_b     7.12284
_cell_length_c     7.12284
_cell_angle_alpha  99.58875
_cell_angle_beta   99.58875
_cell_angle_gamma  131.82438
_cell_volume       245.84504
_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 0.69796 0.90003 0.59798 1.00000
  Np2 Np 0.90003 0.30204 0.20207 1.00000
  Np3 Np 0.09997 0.69796 0.79793 1.00000
  Np4 Np 0.30204 0.09997 0.40202 1.00000
  Np5 Np 0.50000 0.50000 0.00000 1.00000
  As1 As 0.20112 0.39898 0.60010 1.00000
  As2 As 0.39898 0.79888 0.19786 1.00000
  As3 As 0.60102 0.20112 0.80214 1.00000
  As4 As 0.79888 0.60102 0.39990 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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