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Li4Fe(WO4)3

Alexandria ALEX

Alex-ID: agm003282018 · Space group: P2 (#3)

Alexandria Database API

Basic Information

Formula
Li4Fe(WO4)3
Alex-ID
agm003282018
Elements
4
Sites
20
Space group
P2 (#3)
Crystal system
monoclinic
Volume
228.63
ų
Cell a
5.0399
Å
Cell b
5.1181
Å
Cell c
8.8642
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Fe(WO4)3
Li
4.00 · 20.0%
Fe
1.00 · 5.0%
W
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-2.2204
eV/atom
Corrected total energy
-158.8832
eV
Raw total energy
-134.6697
eV

Electronic Structure

Indirect band gap
2.1004
eV
Direct band gap
2.1667
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB3C4D12_15_spg3

Decomposition

FeWO4 Li2WO4

Computed at

2022-01-14 03:41:48

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: agm003282018).

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 agm003282018
data_agm003282018
_cell_length_a     5.03988
_cell_length_b     5.11807
_cell_length_c     8.86415
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.72695
_cell_volume       228.62772
_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 0.00000 0.50000 0.71014 1.00000
  Li2 Li 0.50000 0.50000 0.83849 1.00000
  Li3 Li 0.00000 0.00000 0.33711 1.00000
  Li4 Li 0.50000 0.00000 0.19281 1.00000
  Fe1 Fe 0.00000 0.50000 0.10134 1.00000
  W1 W 0.50000 0.00000 0.61447 1.00000
  W2 W 0.50000 0.50000 0.39821 1.00000
  W3 W 0.00000 0.00000 0.93405 1.00000
  O1 O 0.26376 0.34289 0.26637 1.00000
  O2 O 0.73624 0.65711 0.26637 1.00000
  O3 O 0.30046 0.31508 0.58016 1.00000
  O4 O 0.69954 0.68492 0.58016 1.00000
  O5 O 0.19162 0.31247 0.90058 1.00000
  O6 O 0.80838 0.68753 0.90058 1.00000
  O7 O 0.70373 0.18271 0.43430 1.00000
  O8 O 0.29627 0.81729 0.43430 1.00000
  O9 O 0.77819 0.15703 0.07488 1.00000
  O10 O 0.22181 0.84297 0.07488 1.00000
  O11 O 0.74363 0.14535 0.75105 1.00000
  O12 O 0.25637 0.85465 0.75105 1.00000
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