NpV3O9

Alexandria ALEX

Alex-ID: agm005998875 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

NpV3O9

Alex-ID

agm005998875

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

496.48

Å³

Cell a

7.4103

Cell b

8.4973

Cell c

9.5877

α angle

73.69

β angle

67.27

γ angle

64.15

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NpV3O9

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0729

eV/atom

Formation energy

-2.6342

eV/atom

Corrected total energy

-238.3304

Raw total energy

-215.5972

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0242

DOS at Fermi level

12.4433

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

AB3C9_273_spg15

Decomposition

VO2 NpO3

Computed at

2023-08-10 10:39:01.397030

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: agm005998875).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005998875
data_agm005998875
_cell_length_a     7.41034
_cell_length_b     8.49725
_cell_length_c     9.58768
_cell_angle_alpha  73.68895
_cell_angle_beta   67.26607
_cell_angle_gamma  64.14838
_cell_volume       496.47678
_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 0.00501 0.49966 0.99512 1.00000
  Np2 Np 0.50021 0.99966 0.49512 1.00000
  V1 V 0.78965 0.55677 0.67050 1.00000
  V2 V 0.98308 0.05677 0.17050 1.00000
  V3 V 0.01092 0.94823 0.82332 1.00000
  V4 V 0.21753 0.44823 0.32332 1.00000
  V5 V 0.55026 0.24690 0.74358 1.00000
  V6 V 0.45926 0.74690 0.24358 1.00000
  O1 O 0.34892 0.21953 0.34500 1.00000
  O2 O 0.08655 0.71953 0.84501 1.00000
  O3 O 0.31766 0.30746 0.89177 1.00000
  O4 O 0.48311 0.80746 0.39177 1.00000
  O5 O 0.18851 0.01627 0.66537 1.00000
  O6 O 0.12985 0.51627 0.16537 1.00000
  O7 O 0.69745 0.69741 0.09988 1.00000
  O8 O 0.50526 0.19741 0.59988 1.00000
  O9 O 0.78804 0.98999 0.33386 1.00000
  O10 O 0.88812 0.48999 0.83385 1.00000
  O11 O 0.63607 0.79562 0.63964 1.00000
  O12 O 0.92867 0.29563 0.13964 1.00000
  O13 O 0.39101 0.55459 0.30455 1.00000
  O14 O 0.74985 0.05459 0.80455 1.00000
  O15 O 0.64141 0.41843 0.67927 1.00000
  O16 O 0.26091 0.91842 0.17926 1.00000
  O17 O 0.99701 0.00664 0.98599 1.00000
  O18 O 0.01035 0.50664 0.48600 1.00000

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