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Np2Ni3As4

Alexandria ALEX

Alex-ID: agm003335239 · Space group: Fmmm (#69)

Basic Information

Formula
Np2Ni3As4
Alex-ID
agm003335239
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
154.84
ų
Cell a
5.5794
Å
Cell b
5.5794
Å
Cell c
6.4666
Å
α angle
101.63
°
β angle
101.63
°
γ angle
122.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Ni3As4
Np
2.00 · 22.2%
Ni
3.00 · 33.3%
As
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1661
eV/atom
Formation energy
-0.3523
eV/atom
Corrected total energy
-65.0018
eV
Raw total energy
-65.0017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
16.8844
Total magnetisation
8.5096
μB

Additional Information

Prototype ID

A2B3C4_280_spg69

Decomposition

Np(NiAs)2 NpNiAs2

Computed at

2022-01-29 23:07:22.595993

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: agm003335239).

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 agm003335239
data_agm003335239
_cell_length_a     5.57942
_cell_length_b     5.57942
_cell_length_c     6.46664
_cell_angle_alpha  101.62940
_cell_angle_beta   101.62940
_cell_angle_gamma  122.19009
_cell_volume       154.83996
_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 0.63648 0.63648 0.27295 1.00000
  Np2 Np 0.36352 0.36352 0.72705 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  As1 As 0.00870 0.69026 0.69897 1.00000
  As2 As 0.69026 0.00870 0.69897 1.00000
  As3 As 0.99130 0.30974 0.30103 1.00000
  As4 As 0.30974 0.99130 0.30103 1.00000
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