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La3NpV4O16

Alexandria ALEX

Alex-ID: agm020902274 · Space group: C222 (#21)

Alexandria Database API

Basic Information

Formula
La3NpV4O16
Alex-ID
agm020902274
Elements
4
Sites
24
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
366.34
ų
Cell a
6.2368
Å
Cell b
6.2368
Å
Cell c
10.5274
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3NpV4O16
La
3.00 · 12.5%
Np
1.00 · 4.2%
V
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-3.1352
eV/atom
Corrected total energy
-218.7741
eV
Raw total energy
-200.8094
eV

Electronic Structure

Indirect band gap
0.0866
eV
Direct band gap
0.0866
eV
DOS at Fermi level
9.3627
Total magnetisation
4.0007
μB

Additional Information

Prototype ID

AB3C4D16_4_spg21

Decomposition

NpV2O6 LaVO4 NpO2

Computed at

2024-10-25 07:33:08.265856

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: agm020902274).

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 agm020902274
data_agm020902274
_cell_length_a     6.23678
_cell_length_b     6.23678
_cell_length_c     10.52741
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.54047
_cell_volume       366.33633
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.00000 0.50000 0.25339 1.00000
  La3 La 0.50000 0.00000 0.74661 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  V1 V 0.50000 0.00000 0.25780 1.00000
  V2 V 0.00000 0.50000 0.74220 1.00000
  V3 V 0.00000 0.00000 0.50000 1.00000
  V4 V 0.50000 0.50000 0.00000 1.00000
  O1 O 0.42190 0.73922 0.34892 1.00000
  O2 O 0.92041 0.24222 0.83370 1.00000
  O3 O 0.73429 0.90880 0.58851 1.00000
  O4 O 0.24084 0.41957 0.08976 1.00000
  O5 O 0.90880 0.73429 0.41149 1.00000
  O6 O 0.41957 0.24084 0.91024 1.00000
  O7 O 0.24222 0.92041 0.16630 1.00000
  O8 O 0.73922 0.42190 0.65108 1.00000
  O9 O 0.09120 0.26571 0.41149 1.00000
  O10 O 0.58043 0.75916 0.91024 1.00000
  O11 O 0.75778 0.07959 0.16630 1.00000
  O12 O 0.26078 0.57810 0.65108 1.00000
  O13 O 0.57810 0.26078 0.34892 1.00000
  O14 O 0.07959 0.75778 0.83370 1.00000
  O15 O 0.26571 0.09120 0.58851 1.00000
  O16 O 0.75916 0.58043 0.08976 1.00000
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