Np(ZnN)4

Alexandria ALEX

Alex-ID: agm006046567 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Np(ZnN)4

Alex-ID

agm006046567

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

239.01

Å³

Cell a

5.8837

Cell b

5.8837

Cell c

7.0246

α angle

90.00

β angle

90.00

γ angle

100.63

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Np(ZnN)4

2.00 · 11.1%

8.00 · 44.4%

Energy & Stability

Energy above hull

0.1630

eV/atom

Formation energy

-0.2663

eV/atom

Corrected total energy

-104.5209

Raw total energy

-104.5209

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0134

DOS at Fermi level

12.2557

Total magnetisation

5.9652

μB

Additional Information

Prototype ID

AB4C4_40_spg63

Decomposition

Zn3N2 Np4N7 Zn

Computed at

2023-08-10 23:40:42.345109

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: agm006046567).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006046567
data_agm006046567
_cell_length_a     5.88372
_cell_length_b     5.88373
_cell_length_c     7.02457
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.62592
_cell_volume       239.00804
_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 0.35101 0.35101 0.75000 1.00000
  Np2 Np 0.64899 0.64899 0.25000 1.00000
  Zn1 Zn 0.15427 0.84573 0.50000 1.00000
  Zn2 Zn 0.15427 0.84573 0.00000 1.00000
  Zn3 Zn 0.58224 0.87635 0.75000 1.00000
  Zn4 Zn 0.12365 0.41776 0.25000 1.00000
  Zn5 Zn 0.87635 0.58224 0.75000 1.00000
  Zn6 Zn 0.41776 0.12365 0.25000 1.00000
  Zn7 Zn 0.84573 0.15427 0.00000 1.00000
  Zn8 Zn 0.84573 0.15427 0.50000 1.00000
  N1 N 0.24718 0.70409 0.75000 1.00000
  N2 N 0.29591 0.75282 0.25000 1.00000
  N3 N 0.21601 0.21601 0.47888 1.00000
  N4 N 0.21601 0.21601 0.02112 1.00000
  N5 N 0.78399 0.78399 0.52112 1.00000
  N6 N 0.78399 0.78399 0.97888 1.00000
  N7 N 0.75282 0.29591 0.25000 1.00000
  N8 N 0.70409 0.24718 0.75000 1.00000

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