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Na2Sc(WO4)3

Alexandria ALEX

Alex-ID: agm004493475 · Space group: R-3m (#166)

Basic Information

Formula
Na2Sc(WO4)3
Alex-ID
agm004493475
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
294.00
ų
Cell a
7.4837
Å
Cell b
7.4837
Å
Cell c
7.4837
Å
α angle
59.65
°
β angle
59.65
°
γ angle
59.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sc(WO4)3
Na
2.00 · 11.1%
Sc
1.00 · 5.6%
W
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1162
eV/atom
Formation energy
-2.3031
eV/atom
Corrected total energy
-148.7827
eV
Raw total energy
-127.3022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2547
Total magnetisation
1.0900
μB

Additional Information

Prototype ID

AB2C3D12_119_spg166

Decomposition

Na2W2O7 Na2W4O13 NaSc(WO4)2 NaO4

Computed at

2022-06-20 18:35:28.883830

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: agm004493475).

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 agm004493475
data_agm004493475
_cell_length_a     7.48375
_cell_length_b     7.48375
_cell_length_c     7.48375
_cell_angle_alpha  59.64698
_cell_angle_beta   59.64698
_cell_angle_gamma  59.64698
_cell_volume       293.99812
_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
  Na1 Na 0.69343 0.69343 0.69343 1.00000
  Na2 Na 0.30657 0.30657 0.30657 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  W1 W 0.50000 0.00000 0.00000 1.00000
  W2 W 0.00000 0.50000 0.00000 1.00000
  W3 W 0.00000 0.00000 0.50000 1.00000
  O1 O 0.30570 0.30570 0.94073 1.00000
  O2 O 0.92873 0.92873 0.33760 1.00000
  O3 O 0.33760 0.92873 0.92873 1.00000
  O4 O 0.94073 0.30570 0.30570 1.00000
  O5 O 0.92873 0.33760 0.92873 1.00000
  O6 O 0.30570 0.94073 0.30570 1.00000
  O7 O 0.69430 0.69430 0.05927 1.00000
  O8 O 0.07127 0.07127 0.66240 1.00000
  O9 O 0.66240 0.07127 0.07127 1.00000
  O10 O 0.05927 0.69430 0.69430 1.00000
  O11 O 0.07127 0.66240 0.07127 1.00000
  O12 O 0.69430 0.05927 0.69430 1.00000
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