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PrNd3V4O16

Alexandria ALEX

Alex-ID: agm020862995 · Space group: C222 (#21)

Alexandria Database API

Basic Information

Formula
PrNd3V4O16
Alex-ID
agm020862995
Elements
4
Sites
24
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
361.17
ų
Cell a
6.1905
Å
Cell b
6.1905
Å
Cell c
10.5360
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd3V4O16
Pr
1.00 · 4.2%
Nd
3.00 · 12.5%
V
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.1759
eV/atom
Corrected total energy
-211.1275
eV
Raw total energy
-193.1628
eV

Electronic Structure

Indirect band gap
3.0454
eV
Direct band gap
3.0454
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D16_4_spg21

Decomposition

PrNd3V4O16

Computed at

2024-09-05 20:49:44.189656

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: agm020862995).

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 agm020862995
data_agm020862995
_cell_length_a     6.19052
_cell_length_b     6.19052
_cell_length_c     10.53595
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.55443
_cell_volume       361.17165
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.25069 1.00000
  Nd3 Nd 0.50000 0.00000 0.74931 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  V3 V 0.50000 0.00000 0.25136 1.00000
  V4 V 0.00000 0.50000 0.74864 1.00000
  O1 O 0.76045 0.57979 0.09028 1.00000
  O2 O 0.26101 0.08113 0.59003 1.00000
  O3 O 0.57979 0.76045 0.90972 1.00000
  O4 O 0.08113 0.26101 0.40997 1.00000
  O5 O 0.91814 0.23902 0.83862 1.00000
  O6 O 0.41878 0.73855 0.34101 1.00000
  O7 O 0.23902 0.91814 0.16138 1.00000
  O8 O 0.73855 0.41878 0.65899 1.00000
  O9 O 0.42021 0.23955 0.90972 1.00000
  O10 O 0.91887 0.73899 0.40997 1.00000
  O11 O 0.23955 0.42021 0.09028 1.00000
  O12 O 0.73899 0.91887 0.59003 1.00000
  O13 O 0.76098 0.08186 0.16138 1.00000
  O14 O 0.26145 0.58122 0.65899 1.00000
  O15 O 0.08186 0.76098 0.83862 1.00000
  O16 O 0.58122 0.26145 0.34101 1.00000
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