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NpSbAs

Alexandria ALEX

Alex-ID: agm017451385 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
NpSbAs
Alex-ID
agm017451385
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
143.35
ų
Cell a
4.1540
Å
Cell b
4.1540
Å
Cell c
8.3074
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpSbAs
Np
2.00 · 33.3%
Sb
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.4357
eV/atom
Corrected total energy
-46.0393
eV
Raw total energy
-46.0393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6983
Total magnetisation
6.2619
μB

Additional Information

Prototype ID

ABC_5_spg129

Decomposition

Sb NpAs

Computed at

2024-12-17 01:34:25

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: agm017451385).

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 agm017451385
data_agm017451385
_cell_length_a     4.15399
_cell_length_b     4.15399
_cell_length_c     8.30742
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.35011
_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 0.00000 0.50000 0.69560 1.00000
  Np2 Np 0.50000 0.00000 0.30440 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.50000 0.50000 0.00000 1.00000
  As1 As 0.00000 0.50000 0.35269 1.00000
  As2 As 0.50000 0.00000 0.64731 1.00000
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