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Ti2Zn2Cu

Alexandria ALEX

Alex-ID: agm040282918 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti2Zn2Cu
Alex-ID
agm040282918
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
74.90
ų
Cell a
9.6118
Å
Cell b
9.6118
Å
Cell c
9.6118
Å
α angle
163.11
°
β angle
163.11
°
γ angle
23.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Zn2Cu
Ti
2.00 · 40.0%
Zn
2.00 · 40.0%
Cu
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-0.1361
eV/atom
Corrected total energy
-23.1866
eV
Raw total energy
-23.1866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7736
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2_114_spg10

Decomposition

TiZn TiZnCu2

Computed at

2025-04-16 18:31:03

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: agm040282918).

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 agm040282918
data_agm040282918
_cell_length_a     9.61176
_cell_length_b     9.61176
_cell_length_c     9.61176
_cell_angle_alpha  163.11496
_cell_angle_beta   163.11496
_cell_angle_gamma  23.96710
_cell_volume       74.89505
_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 0.80401 0.80401 0.00000 1.00000
  Ti2 Ti 0.19599 0.19599 0.00000 1.00000
  Zn1 Zn 0.58722 0.58722 0.00000 1.00000
  Zn2 Zn 0.41278 0.41278 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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