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Li2Hf2CuTe6

Alexandria ALEX

Alex-ID: agm004585481 · Space group: C2/m (#12)

Basic Information

Formula
Li2Hf2CuTe6
Alex-ID
agm004585481
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.07
ų
Cell a
7.0908
Å
Cell b
7.0908
Å
Cell c
7.4133
Å
α angle
98.69
°
β angle
98.69
°
γ angle
121.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Hf2CuTe6
Li
2.00 · 18.2%
Hf
2.00 · 18.2%
Cu
1.00 · 9.1%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1091
eV/atom
Formation energy
-0.6391
eV/atom
Corrected total energy
-53.7744
eV
Raw total energy
-53.7744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4656
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

HfTe5 Li2Te HfCu2Te3 HfTe2

Computed at

2022-06-24 01:11:01.719697

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: agm004585481).

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 agm004585481
data_agm004585481
_cell_length_a     7.09075
_cell_length_b     7.09075
_cell_length_c     7.41329
_cell_angle_alpha  98.69007
_cell_angle_beta   98.69007
_cell_angle_gamma  121.81042
_cell_volume       301.06723
_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 0.83119 0.16881 0.00000 1.00000
  Li2 Li 0.16881 0.83119 0.00000 1.00000
  Hf1 Hf 0.33256 0.66744 0.50000 1.00000
  Hf2 Hf 0.66744 0.33256 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.76267 0.76267 0.72742 1.00000
  Te2 Te 0.08085 0.41641 0.74262 1.00000
  Te3 Te 0.23733 0.23733 0.27258 1.00000
  Te4 Te 0.41641 0.08085 0.74262 1.00000
  Te5 Te 0.91915 0.58359 0.25738 1.00000
  Te6 Te 0.58359 0.91915 0.25738 1.00000
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