Li4NbFe(WO6)2

Alexandria ALEX

Alex-ID: agm003282017 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li4NbFe(WO6)2

Alex-ID

agm003282017

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

214.46

Å³

Cell a

5.1760

Cell b

5.4886

Cell c

7.5731

α angle

94.58

β angle

90.10

γ angle

90.06

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li4NbFe(WO6)2

4.00 · 20.0%

1.00 · 5.0%

2.00 · 10.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0237

eV/atom

Formation energy

-2.3914

eV/atom

Corrected total energy

-159.4204

Raw total energy

-139.5579

Electronic Structure

Indirect band gap

2.2756

Direct band gap

2.3872

DOS at Fermi level

0.0000

Total magnetisation

4.9644

μB

Additional Information

Prototype ID

ABC2D4E12_3_spg1

Decomposition

NbFeO4 Li2WO4

Computed at

2022-01-14 03:46:24

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: agm003282017).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003282017
data_agm003282017
_cell_length_a     5.17603
_cell_length_b     5.48865
_cell_length_c     7.57313
_cell_angle_alpha  94.58057
_cell_angle_beta   90.10273
_cell_angle_gamma  90.05899
_cell_volume       214.46065
_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 0.99965 0.41246 0.26983 1.00000
  Li2 Li 0.49831 0.93631 0.80697 1.00000
  Li3 Li 0.99533 0.41305 0.80760 1.00000
  Li4 Li 0.50496 0.94835 0.26356 1.00000
  Nb1 Nb 0.50056 0.48274 0.51206 1.00000
  Fe1 Fe 0.99987 0.99181 0.00116 1.00000
  W1 W 0.99603 0.98373 0.49838 1.00000
  W2 W 0.50536 0.50296 0.00895 1.00000
  O1 O 0.30664 0.19647 0.42869 1.00000
  O2 O 0.11996 0.01914 0.73288 1.00000
  O3 O 0.32224 0.81548 0.04531 1.00000
  O4 O 0.18424 0.69974 0.42783 1.00000
  O5 O 0.79331 0.69823 0.92867 1.00000
  O6 O 0.37252 0.51330 0.74646 1.00000
  O7 O 0.62291 0.52175 0.24700 1.00000
  O8 O 0.19635 0.32584 0.04714 1.00000
  O9 O 0.82015 0.32288 0.55479 1.00000
  O10 O 0.69427 0.21500 0.93274 1.00000
  O11 O 0.88397 0.02921 0.25744 1.00000
  O12 O 0.68340 0.82916 0.55374 1.00000

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