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Li2Fe(WO4)2

Alexandria ALEX

Alex-ID: agm005251853 · Space group: C2 (#5)

Basic Information

Formula
Li2Fe(WO4)2
Alex-ID
agm005251853
Elements
4
Sites
13
Space group
C2 (#5)
Crystal system
monoclinic
Volume
217.72
ų
Cell a
5.5793
Å
Cell b
7.1029
Å
Cell c
5.5816
Å
α angle
89.60
°
β angle
100.15
°
γ angle
89.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Fe(WO4)2
Li
2.00 · 15.4%
Fe
1.00 · 7.7%
W
2.00 · 15.4%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1410
eV/atom
Formation energy
-2.0797
eV/atom
Corrected total energy
-104.8984
eV
Raw total energy
-87.8451
eV

Electronic Structure

Indirect band gap
3.4983
eV
Direct band gap
3.4983
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C2D8_25_spg5

Decomposition

FeWO4 Li2WO4

Computed at

2024-10-18 06:04:18

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: agm005251853).

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 agm005251853
data_agm005251853
_cell_length_a     5.57926
_cell_length_b     7.10287
_cell_length_c     5.58162
_cell_angle_alpha  89.59680
_cell_angle_beta   100.14844
_cell_angle_gamma  89.64887
_cell_volume       217.72058
_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 0.26154 0.25083 0.26307 1.00000
  Li2 Li 0.76878 0.75083 0.75640 1.00000
  Fe1 Fe 0.26228 0.75096 0.26381 1.00000
  W1 W 0.77560 0.49680 0.27093 1.00000
  W2 W 0.25463 0.00513 0.75017 1.00000
  O1 O 0.91008 0.68991 0.11127 1.00000
  O2 O 0.33210 0.22219 0.62235 1.00000
  O3 O 0.87352 0.53694 0.58730 1.00000
  O4 O 0.32037 0.99927 0.08942 1.00000
  O5 O 0.93804 0.96505 0.65273 1.00000
  O6 O 0.43625 0.50268 0.20562 1.00000
  O7 O 0.90285 0.27969 0.19321 1.00000
  O8 O 0.41406 0.81200 0.61582 1.00000
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