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Ti2Zn3Cu

Alexandria ALEX

Alex-ID: agm040274307 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ti2Zn3Cu
Alex-ID
agm040274307
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
178.01
ų
Cell a
5.0514
Å
Cell b
5.0514
Å
Cell c
8.0555
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Zn3Cu
Ti
4.00 · 33.3%
Zn
6.00 · 50.0%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-0.1543
eV/atom
Corrected total energy
-49.4211
eV
Raw total energy
-49.4211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
8.3422
Total magnetisation
5.3822
μB

Additional Information

Prototype ID

AB2C3_159_spg194

Decomposition

TiZn2 TiZn TiZnCu2

Computed at

2025-04-15 10:24:57

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: agm040274307).

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 agm040274307
data_agm040274307
_cell_length_a     5.05140
_cell_length_b     5.05140
_cell_length_c     8.05550
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       178.01120
_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
  Ti1 Ti 0.66667 0.33333 0.93513 1.00000
  Ti2 Ti 0.33333 0.66667 0.43513 1.00000
  Ti3 Ti 0.66667 0.33333 0.56487 1.00000
  Ti4 Ti 0.33333 0.66667 0.06487 1.00000
  Zn1 Zn 0.16984 0.83016 0.75000 1.00000
  Zn2 Zn 0.83016 0.66032 0.25000 1.00000
  Zn3 Zn 0.33968 0.16984 0.25000 1.00000
  Zn4 Zn 0.66032 0.83016 0.75000 1.00000
  Zn5 Zn 0.16984 0.33968 0.75000 1.00000
  Zn6 Zn 0.83016 0.16984 0.25000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
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