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Np6As5P

Alexandria ALEX

Alex-ID: agm032407976 · Space group: C2/m (#12)

Basic Information

Formula
Np6As5P
Alex-ID
agm032407976
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.56
ų
Cell a
9.1050
Å
Cell b
9.1050
Å
Cell c
8.2291
Å
α angle
77.24
°
β angle
102.76
°
γ angle
154.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np6As5P
Np
6.00 · 50.0%
As
5.00 · 41.7%
P
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
-0.6779
eV/atom
Corrected total energy
-114.4370
eV
Raw total energy
-114.4370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
54.4010
Total magnetisation
-7.6331
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

NpAs NpP

Computed at

2025-03-12 23:35:09

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: agm032407976).

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 agm032407976
data_agm032407976
_cell_length_a     9.10496
_cell_length_b     9.10496
_cell_length_c     8.22908
_cell_angle_alpha  77.23694
_cell_angle_beta   102.76306
_cell_angle_gamma  154.35575
_cell_volume       287.56298
_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 0.33741 0.66259 0.41974 1.00000
  Np2 Np 0.66719 0.33281 0.08263 1.00000
  Np3 Np 0.66259 0.33741 0.58026 1.00000
  Np4 Np 0.99848 0.00152 0.74088 1.00000
  Np5 Np 0.00152 0.99848 0.25912 1.00000
  Np6 Np 0.33281 0.66719 0.91737 1.00000
  As1 As 0.83443 0.16557 0.16802 1.00000
  As2 As 0.16557 0.83443 0.83198 1.00000
  As3 As 0.50000 0.50000 0.00000 1.00000
  As4 As 0.83109 0.16891 0.66638 1.00000
  As5 As 0.16891 0.83109 0.33362 1.00000
  P1 P 0.50000 0.50000 0.50000 1.00000
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