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NdWO4

Alexandria ALEX

Alex-ID: agm002229271 · Space group: C2 (#5)

Basic Information

Formula
NdWO4
Alex-ID
agm002229271
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
164.01
ų
Cell a
5.1962
Å
Cell b
5.5923
Å
Cell c
6.7147
Å
α angle
111.50
°
β angle
109.46
°
γ angle
97.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdWO4
Nd
2.00 · 16.7%
O
8.00 · 66.7%
W
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
-2.8595
eV/atom
Corrected total energy
-109.4308
eV
Raw total energy
-95.1104
eV

Electronic Structure

Indirect band gap
1.4942
eV
Direct band gap
1.6201
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC4_34_spg15

Decomposition

WO2 Nd2WO6

Computed at

2018-07-21 02:04:06

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: agm002229271).

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 agm002229271
data_agm002229271
_cell_length_a     5.19616
_cell_length_b     5.59229
_cell_length_c     6.71473
_cell_angle_alpha  111.49751
_cell_angle_beta   109.45744
_cell_angle_gamma  97.42306
_cell_volume       164.00685
_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 0.38473 0.63475 0.26948 1.00000
  Nd2 Nd 0.60996 0.35996 0.71989 1.00000
  O1 O 0.82116 0.65558 0.59410 1.00000
  O2 O 0.27304 0.93857 0.59415 1.00000
  O3 O 0.21782 0.36318 0.42182 1.00000
  O4 O 0.70408 0.05861 0.42185 1.00000
  O5 O 0.99281 0.19386 0.93306 1.00000
  O6 O 0.44022 0.73923 0.93307 1.00000
  O7 O 0.53365 0.25782 0.05175 1.00000
  O8 O 0.01808 0.79395 0.05172 1.00000
  W1 W 0.84309 0.09312 0.18622 1.00000
  W2 W 0.16135 0.91137 0.82271 1.00000
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