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Np5AsP4

Alexandria ALEX

Alex-ID: agm006102701 · Space group: Immm (#71)

Basic Information

Formula
Np5AsP4
Alex-ID
agm006102701
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
225.39
ų
Cell a
3.9918
Å
Cell b
5.6524
Å
Cell c
10.5716
Å
α angle
105.51
°
β angle
100.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np5AsP4
Np
5.00 · 50.0%
As
1.00 · 10.0%
P
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-0.8228
eV/atom
Corrected total energy
-99.2206
eV
Raw total energy
-99.2206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
37.5138
Total magnetisation
18.8053
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

NpAs NpP

Computed at

2023-10-17 21:18:44

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: agm006102701).

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 agm006102701
data_agm006102701
_cell_length_a     3.99182
_cell_length_b     5.65245
_cell_length_c     10.57156
_cell_angle_alpha  105.50618
_cell_angle_beta   100.88278
_cell_angle_gamma  90.00000
_cell_volume       225.39487
_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 0.60419 0.10419 0.20837 1.00000
  Np2 Np 0.80068 0.30068 0.60136 1.00000
  Np3 Np 0.19932 0.69932 0.39864 1.00000
  Np4 Np 0.00000 0.50000 0.00000 1.00000
  Np5 Np 0.39581 0.89581 0.79163 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  P1 P 0.40033 0.40033 0.80067 1.00000
  P2 P 0.79791 0.79791 0.59582 1.00000
  P3 P 0.20209 0.20209 0.40418 1.00000
  P4 P 0.59967 0.59967 0.19933 1.00000
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