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Np3AsP2

Alexandria ALEX

Alex-ID: agm040759095 · Space group: C2/m (#12)

Basic Information

Formula
Np3AsP2
Alex-ID
agm040759095
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.50
ų
Cell a
8.9468
Å
Cell b
8.9468
Å
Cell c
7.9967
Å
α angle
77.02
°
β angle
102.98
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3AsP2
Np
6.00 · 50.0%
As
2.00 · 16.7%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-0.7718
eV/atom
Corrected total energy
-117.8445
eV
Raw total energy
-117.8445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
49.4422
Total magnetisation
7.3693
μB

Additional Information

Prototype ID

AB2C3_32_spg12

Decomposition

NpAs NpP

Computed at

2025-03-07 06:20:26

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: agm040759095).

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 agm040759095
data_agm040759095
_cell_length_a     8.94683
_cell_length_b     8.94683
_cell_length_c     7.99674
_cell_angle_alpha  77.02199
_cell_angle_beta   102.97801
_cell_angle_gamma  154.15867
_cell_volume       271.50219
_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 0.33411 0.66589 0.92442 1.00000
  Np2 Np 0.66405 0.33595 0.58995 1.00000
  Np3 Np 0.66589 0.33411 0.07558 1.00000
  Np4 Np 0.99729 0.00271 0.24822 1.00000
  Np5 Np 0.00271 0.99729 0.75178 1.00000
  Np6 Np 0.33595 0.66405 0.41005 1.00000
  As1 As 0.83320 0.16680 0.66641 1.00000
  As2 As 0.16680 0.83320 0.33359 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
  P3 P 0.83151 0.16849 0.16533 1.00000
  P4 P 0.16849 0.83151 0.83467 1.00000
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