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NpVClO4

Alexandria ALEX

Alex-ID: agm005047925 · Space group: C2/m (#12)

Basic Information

Formula
NpVClO4
Alex-ID
agm005047925
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.02
ų
Cell a
6.1930
Å
Cell b
6.1930
Å
Cell c
6.7972
Å
α angle
76.54
°
β angle
76.54
°
γ angle
70.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpVClO4
Np
2.00 · 14.3%
V
2.00 · 14.3%
Cl
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1149
eV/atom
Formation energy
-2.6965
eV/atom
Corrected total energy
-124.0434
eV
Raw total energy
-115.0611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
14.3526
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD4_173_spg12

Decomposition

NpV2O6 VCl4 Np2O5 NpO3

Computed at

2022-07-15 21:53:38.613876

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: agm005047925).

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 agm005047925
data_agm005047925
_cell_length_a     6.19297
_cell_length_b     6.19297
_cell_length_c     6.79720
_cell_angle_alpha  76.53686
_cell_angle_beta   76.53686
_cell_angle_gamma  70.10986
_cell_volume       235.01741
_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 0.23119 0.23119 0.86550 1.00000
  Np2 Np 0.76881 0.76881 0.13450 1.00000
  V1 V 0.63704 0.63704 0.73265 1.00000
  V2 V 0.36296 0.36296 0.26735 1.00000
  Cl1 Cl 0.01387 0.01387 0.23221 1.00000
  Cl2 Cl 0.98613 0.98613 0.76779 1.00000
  O1 O 0.29281 0.29281 0.53148 1.00000
  O2 O 0.70719 0.70719 0.46852 1.00000
  O3 O 0.10901 0.49254 0.15128 1.00000
  O4 O 0.53963 0.53963 0.20497 1.00000
  O5 O 0.50746 0.89099 0.84872 1.00000
  O6 O 0.49254 0.10901 0.15128 1.00000
  O7 O 0.46037 0.46037 0.79503 1.00000
  O8 O 0.89099 0.50746 0.84872 1.00000
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