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LiNbWO7

Alexandria ALEX

Alex-ID: agm005246602 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
LiNbWO7
Alex-ID
agm005246602
Elements
4
Sites
20
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
294.62
ų
Cell a
7.4487
Å
Cell b
7.4487
Å
Cell c
7.4487
Å
α angle
119.95
°
β angle
118.94
°
γ angle
90.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNbWO7
Li
2.00 · 10.0%
Nb
2.00 · 10.0%
W
2.00 · 10.0%
O
14.00 · 70.0%

Energy & Stability

Energy above hull
0.2671
eV/atom
Formation energy
-2.1103
eV/atom
Corrected total energy
-161.4937
eV
Raw total energy
-142.9596
eV

Electronic Structure

Indirect band gap
0.1796
eV
Direct band gap
0.2774
eV
DOS at Fermi level
4.5563
Total magnetisation
4.0653
μB

Additional Information

Prototype ID

ABCD7_6_spg74

Decomposition

LiO8 LiNb3O8 WO3 Li2WO4

Computed at

2023-05-08 05:13:14.090081

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: agm005246602).

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 agm005246602
data_agm005246602
_cell_length_a     7.44872
_cell_length_b     7.44872
_cell_length_c     7.44872
_cell_angle_alpha  119.94854
_cell_angle_beta   118.93875
_cell_angle_gamma  90.96856
_cell_volume       294.61754
_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 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  W1 W 0.50000 0.00000 0.00000 1.00000
  W2 W 0.50000 0.50000 0.50000 1.00000
  O1 O 0.97013 0.72013 0.25000 1.00000
  O2 O 0.02987 0.27987 0.75000 1.00000
  O3 O 0.55856 0.94113 0.24516 1.00000
  O4 O 0.19597 0.94113 0.88257 1.00000
  O5 O 0.55615 0.30615 0.25000 1.00000
  O6 O 0.19597 0.31340 0.25483 1.00000
  O7 O 0.55856 0.31340 0.61743 1.00000
  O8 O 0.17952 0.92952 0.25000 1.00000
  O9 O 0.44144 0.05887 0.75484 1.00000
  O10 O 0.80403 0.05887 0.11743 1.00000
  O11 O 0.44385 0.69385 0.75000 1.00000
  O12 O 0.80403 0.68660 0.74516 1.00000
  O13 O 0.44144 0.68660 0.38257 1.00000
  O14 O 0.82048 0.07048 0.75000 1.00000
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