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HfNpVN3

Alexandria ALEX

Alex-ID: agm056863979 · Space group: P2_1/m (#11)

Basic Information

Formula
HfNpVN3
Alex-ID
agm056863979
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
138.57
ų
Cell a
5.4595
Å
Cell b
3.1546
Å
Cell c
8.2540
Å
α angle
90.00
°
β angle
102.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNpVN3
Hf
2.00 · 16.7%
Np
2.00 · 16.7%
V
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5856
eV/atom
Corrected total energy
-130.7677
eV
Raw total energy
-130.7677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
11.7146
Total magnetisation
5.7542
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

HfNpVN3

Computed at

2024-12-19 10:06:31

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: agm056863979).

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 agm056863979
data_agm056863979
_cell_length_a     5.45951
_cell_length_b     3.15462
_cell_length_c     8.25398
_cell_angle_alpha  90.00000
_cell_angle_beta   102.90354
_cell_angle_gamma  90.00000
_cell_volume       138.56608
_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
  Hf1 Hf 0.23064 0.25000 0.94579 1.00000
  Hf2 Hf 0.76936 0.75000 0.05421 1.00000
  Np1 Np 0.35887 0.75000 0.31338 1.00000
  Np2 Np 0.64113 0.25000 0.68662 1.00000
  V1 V 0.88049 0.25000 0.37075 1.00000
  V2 V 0.11951 0.75000 0.62925 1.00000
  N1 N 0.24341 0.25000 0.51039 1.00000
  N2 N 0.95398 0.75000 0.83753 1.00000
  N3 N 0.43799 0.75000 0.83428 1.00000
  N4 N 0.75659 0.75000 0.48961 1.00000
  N5 N 0.56201 0.25000 0.16572 1.00000
  N6 N 0.04602 0.25000 0.16247 1.00000
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