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Li4WO5

Alexandria ALEX

Alex-ID: agm003226331 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Li4WO5
Alex-ID
agm003226331
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
187.50
ų
Cell a
5.1568
Å
Cell b
5.1921
Å
Cell c
7.9063
Å
α angle
102.38
°
β angle
108.70
°
γ angle
101.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4WO5
Li
8.00 · 40.0%
W
2.00 · 10.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3621
eV/atom
Corrected total energy
-138.0404
eV
Raw total energy
-122.3155
eV

Electronic Structure

Indirect band gap
3.8948
eV
Direct band gap
3.8948
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_100_spg2

Decomposition

Li4WO5

Computed at

2021-12-07 20:53:11.959173

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: agm003226331).

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 agm003226331
data_agm003226331
_cell_length_a     5.15685
_cell_length_b     5.19206
_cell_length_c     7.90634
_cell_angle_alpha  102.38031
_cell_angle_beta   108.70431
_cell_angle_gamma  101.44667
_cell_volume       187.50014
_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 0.69329 0.00624 0.39138 1.00000
  Li2 Li 0.32456 0.50477 0.10089 1.00000
  Li3 Li 0.12543 0.49812 0.69239 1.00000
  Li4 Li 0.50000 0.00000 0.00000 1.00000
  Li5 Li 0.67544 0.49523 0.89911 1.00000
  Li6 Li 0.87457 0.50188 0.30761 1.00000
  Li7 Li 0.30671 0.99376 0.60862 1.00000
  Li8 Li 0.50000 0.50000 0.50000 1.00000
  W1 W 0.89313 0.99957 0.78383 1.00000
  W2 W 0.10687 0.00043 0.21617 1.00000
  O1 O 0.28291 0.76892 0.33476 1.00000
  O2 O 0.47105 0.24034 0.24989 1.00000
  O3 O 0.52895 0.75966 0.75011 1.00000
  O4 O 0.72748 0.76426 0.15492 1.00000
  O5 O 0.71709 0.23108 0.66524 1.00000
  O6 O 0.91048 0.21518 0.04151 1.00000
  O7 O 0.09359 0.24112 0.42809 1.00000
  O8 O 0.08952 0.78482 0.95849 1.00000
  O9 O 0.27252 0.23574 0.84508 1.00000
  O10 O 0.90641 0.75888 0.57191 1.00000
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