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NdNO6

Alexandria ALEX

Alex-ID: agm005262345 · Space group: C2/m (#12)

Basic Information

Formula
NdNO6
Alex-ID
agm005262345
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.33
ų
Cell a
9.2740
Å
Cell b
9.2740
Å
Cell c
5.9436
Å
α angle
73.89
°
β angle
73.89
°
γ angle
29.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdNO6
Nd
2.00 · 12.5%
N
2.00 · 12.5%
O
12.00 · 75.0%

Energy & Stability

Energy above hull
0.3072
eV/atom
Formation energy
-1.4143
eV/atom
Corrected total energy
-107.5778
eV
Raw total energy
-99.1503
eV

Electronic Structure

Indirect band gap
0.4450
eV
Direct band gap
0.4450
eV
DOS at Fermi level
0.1813
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC6_552_spg12

Decomposition

NdO5 Nd(NO3)3 NdO2

Computed at

2023-05-07 11:20:49.564274

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: agm005262345).

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 agm005262345
data_agm005262345
_cell_length_a     9.27397
_cell_length_b     9.27397
_cell_length_c     5.94360
_cell_angle_alpha  73.89243
_cell_angle_beta   73.89243
_cell_angle_gamma  29.93230
_cell_volume       244.32605
_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 0.81207 0.81207 0.19520 1.00000
  Nd2 Nd 0.18793 0.18793 0.80480 1.00000
  N1 N 0.39197 0.39197 0.90191 1.00000
  N2 N 0.60803 0.60803 0.09809 1.00000
  O1 O 0.31482 0.31482 0.95197 1.00000
  O2 O 0.68518 0.68518 0.04803 1.00000
  O3 O 0.90102 0.90102 0.38149 1.00000
  O4 O 0.09898 0.09898 0.61851 1.00000
  O5 O 0.29905 0.29905 0.41905 1.00000
  O6 O 0.70095 0.70095 0.58095 1.00000
  O7 O 0.22788 0.22788 0.36978 1.00000
  O8 O 0.77212 0.77212 0.63022 1.00000
  O9 O 0.65499 0.19470 0.88824 1.00000
  O10 O 0.19470 0.65499 0.88824 1.00000
  O11 O 0.34501 0.80530 0.11176 1.00000
  O12 O 0.80530 0.34501 0.11176 1.00000
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