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PrNdNb2O8

Alexandria ALEX

Alex-ID: agm060101637 · Space group: I-4m2 (#119)

Basic Information

Formula
PrNdNb2O8
Alex-ID
agm060101637
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
196.78
ų
Cell a
6.3613
Å
Cell b
6.3613
Å
Cell c
6.3613
Å
α angle
106.80
°
β angle
106.80
°
γ angle
114.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNdNb2O8
Pr
1.00 · 8.3%
Nd
1.00 · 8.3%
Nb
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
-3.4657
eV/atom
Corrected total energy
-110.9503
eV
Raw total energy
-105.3319
eV

Electronic Structure

Indirect band gap
3.9431
eV
Direct band gap
3.9431
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_111_spg119

Decomposition

NdNbO4 PrNbO4

Computed at

2024-10-28 15:15:33

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: agm060101637).

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 agm060101637
data_agm060101637
_cell_length_a     6.36125
_cell_length_b     6.36125
_cell_length_c     6.36125
_cell_angle_alpha  106.80480
_cell_angle_beta   106.80480
_cell_angle_gamma  114.94677
_cell_volume       196.78499
_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 0.75000 0.25000 0.50000 1.00000
  Nb1 Nb 0.25000 0.75000 0.50000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  O1 O 0.24371 0.92992 0.31380 1.00000
  O2 O 0.67841 0.86599 0.18758 1.00000
  O3 O 0.67841 0.49083 0.81242 1.00000
  O4 O 0.61612 0.92992 0.68620 1.00000
  O5 O 0.50917 0.32159 0.18758 1.00000
  O6 O 0.07008 0.38388 0.31380 1.00000
  O7 O 0.07008 0.75629 0.68620 1.00000
  O8 O 0.13401 0.32159 0.81242 1.00000
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