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Li4CrFe(WO6)2

Alexandria ALEX

Alex-ID: agm005223361 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Li4CrFe(WO6)2
Alex-ID
agm005223361
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
206.40
ų
Cell a
5.0847
Å
Cell b
5.4055
Å
Cell c
7.5302
Å
α angle
85.72
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4CrFe(WO6)2
Li
4.00 · 20.0%
Cr
1.00 · 5.0%
Fe
1.00 · 5.0%
W
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0740
eV/atom
Formation energy
-2.1279
eV/atom
Corrected total energy
-153.7038
eV
Raw total energy
-131.8283
eV

Electronic Structure

Indirect band gap
0.7757
eV
Direct band gap
0.8661
eV
DOS at Fermi level
-0.1742
Total magnetisation
5.9780
μB

Additional Information

Prototype ID

ABC2D4E12_3_spg1

Decomposition

Li2WO4 Fe2WO6 Li2CrO4 Cr2WO6

Computed at

2023-05-08 03:23:32.736221

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: agm005223361).

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 agm005223361
data_agm005223361
_cell_length_a     5.08474
_cell_length_b     5.40554
_cell_length_c     7.53020
_cell_angle_alpha  85.72217
_cell_angle_beta   90.00658
_cell_angle_gamma  90.00187
_cell_volume       206.39682
_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 0.99680 0.43578 0.70369 1.00000
  Li2 Li 0.48687 0.91313 0.21463 1.00000
  Li3 Li 0.00150 0.43825 0.21678 1.00000
  Li4 Li 0.51709 0.91290 0.70358 1.00000
  Cr1 Cr 0.00775 0.98298 0.98020 1.00000
  Fe1 Fe 0.50153 0.49699 0.50152 1.00000
  W1 W 0.98832 0.00526 0.47788 1.00000
  W2 W 0.50522 0.48263 0.00300 1.00000
  O1 O 0.70559 0.19803 0.57742 1.00000
  O2 O 0.87091 0.01762 0.24648 1.00000
  O3 O 0.70128 0.81955 0.94779 1.00000
  O4 O 0.81040 0.71472 0.57429 1.00000
  O5 O 0.19465 0.71193 0.06947 1.00000
  O6 O 0.61547 0.52504 0.24513 1.00000
  O7 O 0.37635 0.52871 0.76705 1.00000
  O8 O 0.81209 0.31162 0.94731 1.00000
  O9 O 0.17432 0.31864 0.45716 1.00000
  O10 O 0.29940 0.20085 0.07150 1.00000
  O11 O 0.12558 0.00976 0.77060 1.00000
  O12 O 0.30888 0.83322 0.45332 1.00000
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