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NdWNO3

Alexandria ALEX

Alex-ID: agm005288256 · Space group: P1 (#1)

Basic Information

Formula
NdWNO3
Alex-ID
agm005288256
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
167.60
ų
Cell a
5.2250
Å
Cell b
5.5327
Å
Cell c
6.6449
Å
α angle
111.55
°
β angle
107.13
°
γ angle
93.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdWNO3
Nd
2.00 · 16.7%
W
2.00 · 16.7%
N
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2459
eV/atom
Formation energy
-2.3148
eV/atom
Corrected total energy
-108.8827
eV
Raw total energy
-95.9670
eV

Electronic Structure

Indirect band gap
2.9406
eV
Direct band gap
2.9761
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD3_41_spg1

Decomposition

Nd2WO6 W2N3 N2

Computed at

2023-05-05 07:26:38.082280

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: agm005288256).

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 agm005288256
data_agm005288256
_cell_length_a     5.22499
_cell_length_b     5.53271
_cell_length_c     6.64488
_cell_angle_alpha  111.55470
_cell_angle_beta   107.12781
_cell_angle_gamma  93.51207
_cell_volume       167.60366
_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 0.88560 0.64476 0.26234 1.00000
  Nd2 Nd 0.12085 0.36395 0.74252 1.00000
  W1 W 0.38771 0.13550 0.21722 1.00000
  W2 W 0.60929 0.86638 0.79261 1.00000
  N1 N 0.46718 0.81171 0.06160 1.00000
  N2 N 0.30578 0.64651 0.57849 1.00000
  O1 O 0.10530 0.28747 0.08108 1.00000
  O2 O 0.79679 0.95159 0.61304 1.00000
  O3 O 0.52136 0.21586 0.94155 1.00000
  O4 O 0.86375 0.66785 0.90037 1.00000
  O5 O 0.72260 0.35212 0.41066 1.00000
  O6 O 0.21378 0.05630 0.39854 1.00000
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