Navigation

HEAS Data Platform · Materials Science Database

Li5Cu3(TeO5)2

Alexandria ALEX

Alex-ID: agm005270179 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Li5Cu3(TeO5)2
Alex-ID
agm005270179
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
225.88
ų
Cell a
5.5728
Å
Cell b
5.7833
Å
Cell c
8.1965
Å
α angle
95.83
°
β angle
112.80
°
γ angle
106.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Cu3(TeO5)2
Li
5.00 · 25.0%
Cu
3.00 · 15.0%
Te
2.00 · 10.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0979
eV/atom
Formation energy
-1.6106
eV/atom
Corrected total energy
-110.1259
eV
Raw total energy
-103.1029
eV

Electronic Structure

Indirect band gap
0.4741
eV
Direct band gap
0.5920
eV
DOS at Fermi level
0.0932
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5D10_17_spg2

Decomposition

Li2TeO3 Li4TeO5 CuO

Computed at

2023-05-08 04:08:22.885552

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: agm005270179).

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 agm005270179
data_agm005270179
_cell_length_a     5.57282
_cell_length_b     5.78331
_cell_length_c     8.19648
_cell_angle_alpha  95.83332
_cell_angle_beta   112.79975
_cell_angle_gamma  106.98469
_cell_volume       225.88441
_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 0.24435 0.89847 0.36779 1.00000
  Li2 Li 0.37529 0.26360 0.80830 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.62471 0.73640 0.19170 1.00000
  Li5 Li 0.75565 0.10153 0.63221 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.77562 0.83739 0.88356 1.00000
  Cu3 Cu 0.22438 0.16261 0.11644 1.00000
  Te1 Te 0.13887 0.69767 0.69358 1.00000
  Te2 Te 0.86113 0.30233 0.30642 1.00000
  O1 O 0.02781 0.95922 0.77632 1.00000
  O2 O 0.43910 0.68859 0.91023 1.00000
  O3 O 0.18322 0.39868 0.56505 1.00000
  O4 O 0.14121 0.54511 0.25496 1.00000
  O5 O 0.38379 0.93832 0.63146 1.00000
  O6 O 0.61621 0.06168 0.36854 1.00000
  O7 O 0.85879 0.45489 0.74504 1.00000
  O8 O 0.81678 0.60132 0.43495 1.00000
  O9 O 0.56090 0.31141 0.08977 1.00000
  O10 O 0.97219 0.04078 0.22368 1.00000
Get direct link