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NdNbO2

Alexandria ALEX

Alex-ID: agm005223693 · Space group: I4_1/amd (#141)

Basic Information

Formula
NdNbO2
Alex-ID
agm005223693
Elements
3
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
241.98
ų
Cell a
7.4916
Å
Cell b
7.4916
Å
Cell c
7.4916
Å
α angle
129.82
°
β angle
129.82
°
γ angle
73.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdNbO2
Nd
4.00 · 25.0%
Nb
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.6118
eV/atom
Formation energy
-2.3420
eV/atom
Corrected total energy
-136.5055
eV
Raw total energy
-130.8872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
11.8068
Total magnetisation
1.5353
μB

Additional Information

Prototype ID

ABC2_6870_spg141

Decomposition

Nd5Nb2O12 Nd2O3 Nb

Computed at

2023-05-07 08:58:00.383720

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: agm005223693).

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 agm005223693
data_agm005223693
_cell_length_a     7.49158
_cell_length_b     7.49158
_cell_length_c     7.49158
_cell_angle_alpha  129.82339
_cell_angle_beta   129.82339
_cell_angle_gamma  73.68926
_cell_volume       241.97794
_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
  Nd1 Nd 0.37500 0.12500 0.75000 1.00000
  Nd2 Nd 0.37500 0.62500 0.25000 1.00000
  Nd3 Nd 0.87500 0.62500 0.25000 1.00000
  Nd4 Nd 0.37500 0.62500 0.75000 1.00000
  Nb1 Nb 0.87500 0.62500 0.75000 1.00000
  Nb2 Nb 0.87500 0.12500 0.25000 1.00000
  Nb3 Nb 0.37500 0.12500 0.25000 1.00000
  Nb4 Nb 0.87500 0.12500 0.75000 1.00000
  O1 O 0.70723 0.42364 0.28358 1.00000
  O2 O 0.14006 0.42364 0.71642 1.00000
  O3 O 0.17364 0.39006 0.21642 1.00000
  O4 O 0.04277 0.82636 0.21642 1.00000
  O5 O 0.17364 0.95723 0.78358 1.00000
  O6 O 0.60994 0.82636 0.78358 1.00000
  O7 O 0.57636 0.85994 0.28358 1.00000
  O8 O 0.57636 0.29277 0.71642 1.00000
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