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LiFeWClO4

Alexandria ALEX

Alex-ID: agm003218655 · Space group: P2_1/m (#11)

Basic Information

Formula
LiFeWClO4
Alex-ID
agm003218655
Elements
5
Sites
16
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
260.77
ų
Cell a
5.1311
Å
Cell b
7.0313
Å
Cell c
7.2318
Å
α angle
90.00
°
β angle
91.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiFeWClO4
Li
2.00 · 12.5%
Fe
2.00 · 12.5%
W
2.00 · 12.5%
Cl
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-2.0523
eV/atom
Corrected total energy
-121.6693
eV
Raw total energy
-101.8830
eV

Electronic Structure

Indirect band gap
3.3766
eV
Direct band gap
3.3797
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCDE4_3_spg11

Decomposition

FeWO4 LiCl

Computed at

2021-12-06 10:32:55.836104

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: agm003218655).

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 agm003218655
data_agm003218655
_cell_length_a     5.13112
_cell_length_b     7.03129
_cell_length_c     7.23182
_cell_angle_alpha  89.99825
_cell_angle_beta   91.91310
_cell_angle_gamma  90.00061
_cell_volume       260.76690
_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 0.99999 0.99999 0.99999 1.00000
  Li2 Li 1.00000 0.50002 0.00001 1.00000
  Fe1 Fe 0.31577 0.74999 0.25031 1.00000
  Fe2 Fe 0.68421 0.25001 0.74969 1.00000
  W1 W 0.49861 0.24999 0.23723 1.00000
  W2 W 0.50136 0.75001 0.76276 1.00000
  Cl1 Cl 0.19099 0.25001 0.77960 1.00000
  Cl2 Cl 0.80899 0.74999 0.22041 1.00000
  O1 O 0.75398 0.25000 0.06663 1.00000
  O2 O 0.24603 0.75000 0.93340 1.00000
  O3 O 0.65078 0.24998 0.46322 1.00000
  O4 O 0.34924 0.75000 0.53675 1.00000
  O5 O 0.29377 0.03883 0.20723 1.00000
  O6 O 0.70625 0.96115 0.79276 1.00000
  O7 O 0.70625 0.53887 0.79278 1.00000
  O8 O 0.29377 0.46116 0.20724 1.00000
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