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Np3AsSe2

Alexandria ALEX

Alex-ID: agm032242368 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Np3AsSe2
Alex-ID
agm032242368
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
147.02
ų
Cell a
9.1881
Å
Cell b
9.1881
Å
Cell c
9.1881
Å
α angle
154.17
°
β angle
154.17
°
γ angle
36.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3AsSe2
Np
3.00 · 50.0%
As
1.00 · 16.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-0.9485
eV/atom
Corrected total energy
-56.1436
eV
Raw total energy
-56.1436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.9665
Total magnetisation
12.6959
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

Np3As2Se Np2Se3 Np2Se

Computed at

2025-04-13 13:02:31

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: agm032242368).

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 agm032242368
data_agm032242368
_cell_length_a     9.18810
_cell_length_b     9.18810
_cell_length_c     9.18810
_cell_angle_alpha  154.17293
_cell_angle_beta   154.17293
_cell_angle_gamma  36.84831
_cell_volume       147.01608
_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 0.50000 0.00000 1.00000
  Np2 Np 0.16550 0.16550 0.00000 1.00000
  Np3 Np 0.83450 0.83450 0.00000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33274 0.33274 0.00000 1.00000
  Se2 Se 0.66726 0.66726 0.00000 1.00000
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