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BaNpVO6

Alexandria ALEX

Alex-ID: agm005083288 · Space group: P312 (#149)

Basic Information

Formula
BaNpVO6
Alex-ID
agm005083288
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
147.83
ų
Cell a
5.4414
Å
Cell b
5.4400
Å
Cell c
5.7664
Å
α angle
89.98
°
β angle
89.98
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNpVO6
Ba
1.00 · 11.1%
Np
1.00 · 11.1%
V
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-3.1111
eV/atom
Corrected total energy
-81.7310
eV
Raw total energy
-75.8353
eV

Electronic Structure

Indirect band gap
0.5985
eV
Direct band gap
0.6119
eV
DOS at Fermi level
-0.1762
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

NpV2O6 NpO3 BaNpO4 Ba2V2O7

Computed at

2022-12-22 14:54:46.237394

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: agm005083288).

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 agm005083288
data_agm005083288
_cell_length_a     5.44138
_cell_length_b     5.43998
_cell_length_c     5.76638
_cell_angle_alpha  89.98018
_cell_angle_beta   89.98144
_cell_angle_gamma  60.00600
_cell_volume       147.83135
_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
  Ba1 Ba 0.99981 0.00007 0.99999 1.00000
  Np1 Np 0.33327 0.33338 0.49999 1.00000
  V1 V 0.66670 0.66667 0.49999 1.00000
  O1 O 0.98654 0.38585 0.31044 1.00000
  O2 O 0.38573 0.98648 0.68950 1.00000
  O3 O 0.62762 0.38588 0.68946 1.00000
  O4 O 0.98626 0.62774 0.68951 1.00000
  O5 O 0.38598 0.62765 0.31045 1.00000
  O6 O 0.62786 0.98634 0.31058 1.00000
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