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Zr2NpVN4

Alexandria ALEX

Alex-ID: agm033188092 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
Zr2NpVN4
Alex-ID
agm033188092
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
96.25
ų
Cell a
5.5724
Å
Cell b
5.5724
Å
Cell c
5.5724
Å
α angle
131.06
°
β angle
131.06
°
γ angle
71.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2NpVN4
Zr
2.00 · 25.0%
Np
1.00 · 12.5%
V
1.00 · 12.5%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1296
eV/atom
Formation energy
-1.5012
eV/atom
Corrected total energy
-82.9752
eV
Raw total energy
-82.9752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
7.1043
Total magnetisation
-0.6846
μB

Additional Information

Prototype ID

ABC2D4_707_spg71

Decomposition

Zr3NpN4 NpVN2 VN

Computed at

2024-10-14 22:50:24.451964

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: agm033188092).

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 agm033188092
data_agm033188092
_cell_length_a     5.57245
_cell_length_b     5.57245
_cell_length_c     5.57245
_cell_angle_alpha  131.05798
_cell_angle_beta   131.05798
_cell_angle_gamma  71.72097
_cell_volume       96.25233
_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
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
  Np1 Np 0.75000 0.25000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  N1 N 0.24429 0.24429 0.00000 1.00000
  N2 N 0.75571 0.75571 0.00000 1.00000
  N3 N 0.99738 0.49738 0.50000 1.00000
  N4 N 0.50262 0.00262 0.50000 1.00000
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