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Li4CrTe(WO6)2

Alexandria ALEX

Alex-ID: agm005226582 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Li4CrTe(WO6)2
Alex-ID
agm005226582
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
213.45
ų
Cell a
5.1851
Å
Cell b
5.4719
Å
Cell c
7.5436
Å
α angle
85.77
°
β angle
89.93
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4CrTe(WO6)2
Li
4.00 · 20.0%
Cr
1.00 · 5.0%
Te
1.00 · 5.0%
W
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
-2.1327
eV/atom
Corrected total energy
-148.4794
eV
Raw total energy
-129.3369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
2.7619
Total magnetisation
2.9829
μB

Additional Information

Prototype ID

ABC2D4E12_13_spg1

Decomposition

Cr2TeO6 Li2WO4 TeO2

Computed at

2023-05-08 03:23:31.063361

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: agm005226582).

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 agm005226582
data_agm005226582
_cell_length_a     5.18511
_cell_length_b     5.47188
_cell_length_c     7.54360
_cell_angle_alpha  85.76804
_cell_angle_beta   89.92907
_cell_angle_gamma  90.01224
_cell_volume       213.44538
_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 0.99580 0.58675 0.26875 1.00000
  Li2 Li 0.50601 0.05377 0.80026 1.00000
  Li3 Li 0.00402 0.59185 0.80541 1.00000
  Li4 Li 0.49319 0.93988 0.20458 1.00000
  Cr1 Cr 0.99708 0.00621 0.99970 1.00000
  Te1 Te 0.50245 0.50352 0.50629 1.00000
  W1 W 0.00469 0.00879 0.50029 1.00000
  W2 W 0.49499 0.49529 0.00377 1.00000
  O1 O 0.69353 0.81523 0.42757 1.00000
  O2 O 0.88158 0.99154 0.73989 1.00000
  O3 O 0.67683 0.19262 0.05288 1.00000
  O4 O 0.83311 0.31616 0.43418 1.00000
  O5 O 0.19935 0.31350 0.93720 1.00000
  O6 O 0.63519 0.49462 0.75502 1.00000
  O7 O 0.36917 0.50721 0.24915 1.00000
  O8 O 0.79572 0.69017 0.05488 1.00000
  O9 O 0.17503 0.68167 0.56301 1.00000
  O10 O 0.30656 0.79873 0.94285 1.00000
  O11 O 0.11559 0.98497 0.25804 1.00000
  O12 O 0.32014 0.16990 0.56750 1.00000
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