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Ti3Zn3Co2Cu

Alexandria ALEX

Alex-ID: agm034306919 · Space group: P-62m (#189)

Basic Information

Formula
Ti3Zn3Co2Cu
Alex-ID
agm034306919
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
124.35
ų
Cell a
7.0107
Å
Cell b
7.0107
Å
Cell c
2.9214
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Zn3Co2Cu
Ti
3.00 · 33.3%
Zn
3.00 · 33.3%
Co
2.00 · 22.2%
Cu
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-0.2399
eV/atom
Corrected total energy
-48.0857
eV
Raw total energy
-48.0857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8326
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3D3_46_spg189

Decomposition

Ti3Zn3Co2 Zn8Cu5 TiZnCu2 Ti3ZnCo4

Computed at

2025-02-26 05:23:15

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: agm034306919).

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 agm034306919
data_agm034306919
_cell_length_a     7.01074
_cell_length_b     7.01074
_cell_length_c     2.92138
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       124.35005
_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 0.59840 0.59840 0.00000 1.00000
  Ti2 Ti 0.40160 0.00000 0.00000 1.00000
  Ti3 Ti 0.00000 0.40160 0.00000 1.00000
  Zn1 Zn 0.00000 0.72217 0.50000 1.00000
  Zn2 Zn 0.72217 0.00000 0.50000 1.00000
  Zn3 Zn 0.27783 0.27783 0.50000 1.00000
  Co1 Co 0.33333 0.66667 0.50000 1.00000
  Co2 Co 0.66667 0.33333 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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