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NpVBiO6

Alexandria ALEX

Alex-ID: agm005083284 · Space group: P-31c (#163)

Basic Information

Formula
NpVBiO6
Alex-ID
agm005083284
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
254.80
ų
Cell a
5.4131
Å
Cell b
5.4131
Å
Cell c
10.0409
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpVBiO6
Np
2.00 · 11.1%
V
2.00 · 11.1%
Bi
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
-2.6006
eV/atom
Corrected total energy
-158.1892
eV
Raw total energy
-146.3977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8534
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

NpV2O6 Np(BiO3)2

Computed at

2022-12-18 12:29:25.427727

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: agm005083284).

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 agm005083284
data_agm005083284
_cell_length_a     5.41311
_cell_length_b     5.41311
_cell_length_c     10.04091
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       254.79922
_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 0.66667 0.33333 0.25000 1.00000
  Np2 Np 0.33333 0.66667 0.75000 1.00000
  V1 V 0.33333 0.66667 0.25000 1.00000
  V2 V 0.66667 0.33333 0.75000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.00000 0.00000 0.50000 1.00000
  O1 O 0.63709 0.64730 0.14054 1.00000
  O2 O 0.01021 0.36291 0.14054 1.00000
  O3 O 0.36291 0.01021 0.64054 1.00000
  O4 O 0.98979 0.63709 0.85946 1.00000
  O5 O 0.35270 0.36291 0.35946 1.00000
  O6 O 0.01021 0.64730 0.35946 1.00000
  O7 O 0.64730 0.01021 0.85946 1.00000
  O8 O 0.63709 0.98979 0.35946 1.00000
  O9 O 0.98979 0.35270 0.64054 1.00000
  O10 O 0.35270 0.98979 0.14054 1.00000
  O11 O 0.64730 0.63709 0.64054 1.00000
  O12 O 0.36291 0.35270 0.85946 1.00000
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