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Np3As2P

Alexandria ALEX

Alex-ID: agm005653273 · Space group: C2/m (#12)

Basic Information

Formula
Np3As2P
Alex-ID
agm005653273
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.38
ų
Cell a
7.0376
Å
Cell b
7.0376
Å
Cell c
7.0366
Å
α angle
99.61
°
β angle
99.61
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3As2P
Np
6.00 · 50.0%
As
4.00 · 33.3%
P
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.7390
eV/atom
Corrected total energy
-115.9308
eV
Raw total energy
-115.9307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
47.3329
Total magnetisation
22.9457
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

NpAs NpP

Computed at

2023-08-24 08:58:35.701060

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: agm005653273).

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 agm005653273
data_agm005653273
_cell_length_a     7.03759
_cell_length_b     7.03759
_cell_length_c     7.03665
_cell_angle_alpha  99.60612
_cell_angle_beta   99.60613
_cell_angle_gamma  120.03732
_cell_volume       284.38490
_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 0.59269 0.92602 0.75847 1.00000
  Np2 Np 0.07398 0.40731 0.24153 1.00000
  Np3 Np 0.91236 0.58534 0.75633 1.00000
  Np4 Np 0.25201 0.24569 0.75633 1.00000
  Np5 Np 0.41466 0.08764 0.24367 1.00000
  Np6 Np 0.75431 0.74799 0.24367 1.00000
  As1 As 0.83334 0.16666 0.50000 1.00000
  As2 As 0.33333 0.66666 0.00000 1.00000
  As3 As 0.16989 0.83011 0.50000 1.00000
  As4 As 0.49678 0.50322 0.50000 1.00000
  P1 P 0.00063 0.99937 1.00000 1.00000
  P2 P 0.66603 0.33397 1.00000 1.00000
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