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Np(Ni3As2)2

Alexandria ALEX

Alex-ID: agm003662079 · Space group: I-42m (#121)

Basic Information

Formula
Np(Ni3As2)2
Alex-ID
agm003662079
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
166.23
ų
Cell a
6.1179
Å
Cell b
6.1179
Å
Cell c
6.1179
Å
α angle
93.30
°
β angle
118.12
°
γ angle
118.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(Ni3As2)2
Np
1.00 · 9.1%
Ni
6.00 · 54.5%
As
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0860
eV/atom
Formation energy
-0.3050
eV/atom
Corrected total energy
-69.5969
eV
Raw total energy
-69.5969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
17.1335
Total magnetisation
4.2609
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Np(NiAs)2 NpNi5As3 Ni11As8

Computed at

2022-04-24 23:15:41.159743

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: agm003662079).

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 agm003662079
data_agm003662079
_cell_length_a     6.11790
_cell_length_b     6.11790
_cell_length_c     6.11790
_cell_angle_alpha  93.29693
_cell_angle_beta   118.11513
_cell_angle_gamma  118.11513
_cell_volume       166.23218
_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 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.76361 0.46623 1.00000
  Ni2 Ni 0.00000 0.46623 0.76361 1.00000
  Ni3 Ni 0.70262 0.23639 0.23639 1.00000
  Ni4 Ni 0.50000 0.00000 0.50000 1.00000
  Ni5 Ni 0.29738 0.53377 0.53377 1.00000
  Ni6 Ni 0.50000 0.50000 0.00000 1.00000
  As1 As 0.00000 0.12761 0.55716 1.00000
  As2 As 0.57045 0.44284 0.44284 1.00000
  As3 As 0.00000 0.55716 0.12761 1.00000
  As4 As 0.42955 0.87239 0.87239 1.00000
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