LiCr2Cu2(WO4)4

Alexandria ALEX

Alex-ID: agm005221900 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

LiCr2Cu2(WO4)4

Alex-ID

agm005221900

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

279.05

Å³

Cell a

5.0268

Cell b

7.5166

Cell c

7.5226

α angle

100.87

β angle

90.97

γ angle

90.91

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiCr2Cu2(WO4)4

1.00 · 4.0%

2.00 · 8.0%

4.00 · 16.0%

16.00 · 64.0%

Energy & Stability

Energy above hull

0.1256

eV/atom

Formation energy

-1.9361

eV/atom

Corrected total energy

-209.0264

Raw total energy

-176.3598

Electronic Structure

Indirect band gap

0.1536

Direct band gap

0.3346

DOS at Fermi level

1.6481

Total magnetisation

6.9816

μB

Additional Information

Prototype ID

AB2C2D4E16_59_spg1

Decomposition

CrWO4 WO3 CrCuO2 Li2WO4 Cu

Computed at

2024-10-15 21:29:44

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: agm005221900).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005221900
data_agm005221900
_cell_length_a     5.02683
_cell_length_b     7.51665
_cell_length_c     7.52265
_cell_angle_alpha  100.87302
_cell_angle_beta   90.97037
_cell_angle_gamma  90.91206
_cell_volume       279.04711
_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 0.76357 0.05050 0.95288 1.00000
  Cr1 Cr 0.75166 0.81792 0.18023 1.00000
  Cr2 Cr 0.25420 0.17789 0.82421 1.00000
  Cu1 Cu 0.75010 0.33309 0.66361 1.00000
  Cu2 Cu 0.24746 0.66293 0.33372 1.00000
  W1 W 0.74552 0.34796 0.17663 1.00000
  W2 W 0.24348 0.66545 0.83997 1.00000
  W3 W 0.74277 0.82265 0.65032 1.00000
  W4 W 0.25175 0.16613 0.33218 1.00000
  O1 O 0.41940 0.69710 0.05974 1.00000
  O2 O 0.59490 0.29319 0.93772 1.00000
  O3 O 0.07990 0.94152 0.30104 1.00000
  O4 O 0.91084 0.05283 0.70551 1.00000
  O5 O 0.92213 0.80402 0.92440 1.00000
  O6 O 0.08112 0.19529 0.07323 1.00000
  O7 O 0.57454 0.07831 0.19498 1.00000
  O8 O 0.43113 0.92255 0.80416 1.00000
  O9 O 0.90953 0.58370 0.18793 1.00000
  O10 O 0.11189 0.43014 0.81277 1.00000
  O11 O 0.59502 0.80980 0.42291 1.00000
  O12 O 0.38824 0.18375 0.56746 1.00000
  O13 O 0.55934 0.59528 0.69466 1.00000
  O14 O 0.42503 0.41305 0.31447 1.00000
  O15 O 0.93523 0.30651 0.40668 1.00000
  O16 O 0.06125 0.69307 0.59396 1.00000

Get direct link