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Ti2CuTe

Alexandria ALEX

Alex-ID: agm002897271 · Space group: I-42d (#122)

Basic Information

Formula
Ti2CuTe
Alex-ID
agm002897271
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
145.65
ų
Cell a
7.1948
Å
Cell b
7.1948
Å
Cell c
5.8137
Å
α angle
51.77
°
β angle
51.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2CuTe
Te
2.00 · 25.0%
Cu
2.00 · 25.0%
Ti
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4583
eV/atom
Formation energy
0.0306
eV/atom
Corrected total energy
-45.9385
eV
Raw total energy
-45.9385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5086
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ti3Cu4 Ti5Te4

Computed at

2016-12-17 06:27:59

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: agm002897271).

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 agm002897271
data_agm002897271
_cell_length_a     7.19482
_cell_length_b     7.19482
_cell_length_c     5.81374
_cell_angle_alpha  51.77307
_cell_angle_beta   51.77307
_cell_angle_gamma  90.00000
_cell_volume       145.65176
_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
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.25000 0.75000 0.50000 1.00000
  Ti1 Ti 0.60718 0.12500 0.25000 1.00000
  Ti2 Ti 0.14282 0.62500 0.25000 1.00000
  Ti3 Ti 0.37500 0.39282 0.75000 1.00000
  Ti4 Ti 0.87500 0.85718 0.75000 1.00000
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