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NpNbVO6

Alexandria ALEX

Alex-ID: agm063968047 · Space group: P4_2nm (#102)

Basic Information

Formula
NpNbVO6
Alex-ID
agm063968047
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
229.40
ų
Cell a
4.8560
Å
Cell b
4.8560
Å
Cell c
9.7284
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpNbVO6
Np
2.00 · 11.1%
Nb
2.00 · 11.1%
V
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0854
eV/atom
Formation energy
-3.0204
eV/atom
Corrected total energy
-178.1234
eV
Raw total energy
-166.3319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
16.6606
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

NbVO4 NpO2

Computed at

2024-12-09 07:21:03

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: agm063968047).

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 agm063968047
data_agm063968047
_cell_length_a     4.85598
_cell_length_b     4.85598
_cell_length_c     9.72836
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.39985
_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 0.50000 0.50000 0.16729 1.00000
  Np2 Np 0.00000 0.00000 0.66729 1.00000
  Nb1 Nb 0.50000 0.50000 0.83697 1.00000
  Nb2 Nb 0.00000 0.00000 0.33697 1.00000
  V1 V 0.50000 0.50000 0.49948 1.00000
  V2 V 0.00000 0.00000 0.99948 1.00000
  O1 O 0.20362 0.79638 0.48738 1.00000
  O2 O 0.79638 0.20362 0.48738 1.00000
  O3 O 0.29638 0.29638 0.98738 1.00000
  O4 O 0.70362 0.70362 0.98738 1.00000
  O5 O 0.18613 0.81387 0.16853 1.00000
  O6 O 0.81387 0.18613 0.16853 1.00000
  O7 O 0.31387 0.31387 0.66853 1.00000
  O8 O 0.68613 0.68613 0.66853 1.00000
  O9 O 0.79578 0.20422 0.84210 1.00000
  O10 O 0.20422 0.79578 0.84210 1.00000
  O11 O 0.70422 0.70422 0.34210 1.00000
  O12 O 0.29578 0.29578 0.34210 1.00000
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