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NaFe(WO4)2

Alexandria ALEX

Alex-ID: agm005283871 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
NaFe(WO4)2
Alex-ID
agm005283871
Elements
4
Sites
24
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
296.47
ų
Cell a
5.8257
Å
Cell b
5.0782
Å
Cell c
10.0226
Å
α angle
89.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaFe(WO4)2
Na
2.00 · 8.3%
Fe
2.00 · 8.3%
W
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1375
eV/atom
Corrected total energy
-202.0075
eV
Raw total energy
-167.9009
eV

Electronic Structure

Indirect band gap
2.5374
eV
Direct band gap
2.5645
eV
DOS at Fermi level
0.0000
Total magnetisation
9.8694
μB

Additional Information

Prototype ID

ABC2D8_36_spg13

Decomposition

NaFe(WO4)2

Computed at

2023-05-10 02:29:50.876294

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: agm005283871).

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 agm005283871
data_agm005283871
_cell_length_a     5.82567
_cell_length_b     5.07818
_cell_length_c     10.02259
_cell_angle_alpha  89.06794
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       296.46700
_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 0.68719 0.75000 0.50000 1.00000
  Na2 Na 0.31281 0.25000 0.50000 1.00000
  Fe1 Fe 0.66051 0.75000 0.00000 1.00000
  Fe2 Fe 0.33949 0.25000 0.00000 1.00000
  W1 W 0.17614 0.76050 0.76443 1.00000
  W2 W 0.17614 0.73950 0.23557 1.00000
  W3 W 0.82386 0.23950 0.23557 1.00000
  W4 W 0.82386 0.26050 0.76443 1.00000
  O1 O 0.12482 0.07753 0.87488 1.00000
  O2 O 0.12482 0.42247 0.12512 1.00000
  O3 O 0.87518 0.92247 0.12512 1.00000
  O4 O 0.87518 0.57753 0.87488 1.00000
  O5 O 0.09085 0.44842 0.67097 1.00000
  O6 O 0.09085 0.05158 0.32903 1.00000
  O7 O 0.90915 0.55158 0.32903 1.00000
  O8 O 0.90915 0.94842 0.67097 1.00000
  O9 O 0.37513 0.59162 0.89254 1.00000
  O10 O 0.37513 0.90838 0.10746 1.00000
  O11 O 0.62487 0.40838 0.10746 1.00000
  O12 O 0.62487 0.09162 0.89254 1.00000
  O13 O 0.62332 0.37853 0.64585 1.00000
  O14 O 0.62332 0.12147 0.35415 1.00000
  O15 O 0.37668 0.62147 0.35415 1.00000
  O16 O 0.37668 0.87853 0.64585 1.00000
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