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LiFe(WO4)2

Alexandria ALEX

Alex-ID: agm005256728 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
LiFe(WO4)2
Alex-ID
agm005256728
Elements
4
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
273.41
ų
Cell a
7.4559
Å
Cell b
7.4559
Å
Cell c
5.0221
Å
α angle
89.23
°
β angle
89.23
°
γ angle
101.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiFe(WO4)2
Li
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
-2.1621
eV/atom
Corrected total energy
-203.7870
eV
Raw total energy
-169.6804
eV

Electronic Structure

Indirect band gap
2.4482
eV
Direct band gap
2.5251
eV
DOS at Fermi level
0.0000
Total magnetisation
9.8849
μB

Additional Information

Prototype ID

ABC2D8_63_spg15

Decomposition

LiFe(WO4)2

Computed at

2023-05-09 19:29:38.730970

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: agm005256728).

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 agm005256728
data_agm005256728
_cell_length_a     7.45587
_cell_length_b     7.45587
_cell_length_c     5.02211
_cell_angle_alpha  89.22777
_cell_angle_beta   89.22777
_cell_angle_gamma  101.60030
_cell_volume       273.41457
_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
  Li1 Li 0.16050 0.83950 0.75000 1.00000
  Li2 Li 0.83950 0.16050 0.25000 1.00000
  Fe1 Fe 0.32794 0.67206 0.25000 1.00000
  Fe2 Fe 0.67206 0.32794 0.75000 1.00000
  W1 W 0.16183 0.33723 0.75586 1.00000
  W2 W 0.66277 0.83817 0.74414 1.00000
  W3 W 0.83817 0.66277 0.24414 1.00000
  W4 W 0.33723 0.16183 0.25586 1.00000
  O1 O 0.30294 0.42339 0.07832 1.00000
  O2 O 0.57661 0.69706 0.42168 1.00000
  O3 O 0.69706 0.57661 0.92168 1.00000
  O4 O 0.42339 0.30294 0.57832 1.00000
  O5 O 0.20123 0.56332 0.58740 1.00000
  O6 O 0.43668 0.79877 0.91260 1.00000
  O7 O 0.79877 0.43668 0.41260 1.00000
  O8 O 0.56332 0.20123 0.08740 1.00000
  O9 O 0.09696 0.19492 0.44371 1.00000
  O10 O 0.80508 0.90304 0.05629 1.00000
  O11 O 0.90304 0.80508 0.55629 1.00000
  O12 O 0.19492 0.09696 0.94371 1.00000
  O13 O 0.92933 0.31568 0.89101 1.00000
  O14 O 0.68432 0.07067 0.60899 1.00000
  O15 O 0.07067 0.68432 0.10899 1.00000
  O16 O 0.31568 0.92933 0.39101 1.00000
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