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Li2Zr2CuTe6

Alexandria ALEX

Alex-ID: agm004585482 · Space group: C2/m (#12)

Basic Information

Formula
Li2Zr2CuTe6
Alex-ID
agm004585482
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.65
ų
Cell a
7.1108
Å
Cell b
7.1108
Å
Cell c
7.4170
Å
α angle
98.70
°
β angle
98.70
°
γ angle
121.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Zr2CuTe6
Li
2.00 · 18.2%
Zr
2.00 · 18.2%
Cu
1.00 · 9.1%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1182
eV/atom
Formation energy
-0.6627
eV/atom
Corrected total energy
-51.2240
eV
Raw total energy
-51.2240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

ZrTe3 ZrTe2 Li2Te ZrCu2Te3

Computed at

2022-06-24 01:13:34.401262

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: agm004585482).

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 agm004585482
data_agm004585482
_cell_length_a     7.11081
_cell_length_b     7.11081
_cell_length_c     7.41697
_cell_angle_alpha  98.70141
_cell_angle_beta   98.70141
_cell_angle_gamma  121.87048
_cell_volume       302.65396
_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 0.82989 0.17011 0.00000 1.00000
  Li2 Li 0.17011 0.82989 0.00000 1.00000
  Zr1 Zr 0.33318 0.66682 0.50000 1.00000
  Zr2 Zr 0.66682 0.33318 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.76789 0.76789 0.73054 1.00000
  Te2 Te 0.08143 0.41383 0.74442 1.00000
  Te3 Te 0.23211 0.23211 0.26946 1.00000
  Te4 Te 0.41383 0.08143 0.74442 1.00000
  Te5 Te 0.91857 0.58617 0.25558 1.00000
  Te6 Te 0.58617 0.91857 0.25558 1.00000
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