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HfTi(Cu3Te4)2

Alexandria ALEX

Alex-ID: agm022233302 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
HfTi(Cu3Te4)2
Alex-ID
agm022233302
Elements
4
Sites
16
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
428.76
ų
Cell a
8.4707
Å
Cell b
8.4707
Å
Cell c
5.9755
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTi(Cu3Te4)2
Hf
1.00 · 6.3%
Ti
1.00 · 6.3%
Cu
6.00 · 37.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.3146
eV/atom
Corrected total energy
-72.9755
eV
Raw total energy
-72.9754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6D8_5_spg115

Decomposition

TiCu3Te4 HfCu2Te3 CuTe

Computed at

2024-10-26 07:29:43.350043

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: agm022233302).

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 agm022233302
data_agm022233302
_cell_length_a     8.47067
_cell_length_b     8.47067
_cell_length_c     5.97549
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       428.75513
_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
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.24919 0.75081 0.50000 1.00000
  Cu2 Cu 0.75081 0.24919 0.50000 1.00000
  Cu3 Cu 0.24919 0.24919 0.50000 1.00000
  Cu4 Cu 0.75081 0.75081 0.50000 1.00000
  Cu5 Cu 0.00000 0.00000 0.00000 1.00000
  Cu6 Cu 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.50000 0.24404 0.24451 1.00000
  Te2 Te 0.00000 0.73413 0.23412 1.00000
  Te3 Te 0.50000 0.75596 0.24451 1.00000
  Te4 Te 0.00000 0.26587 0.23412 1.00000
  Te5 Te 0.73413 0.00000 0.76588 1.00000
  Te6 Te 0.24404 0.50000 0.75549 1.00000
  Te7 Te 0.26587 0.00000 0.76588 1.00000
  Te8 Te 0.75596 0.50000 0.75549 1.00000
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