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HEAS Data Platform · Materials Science Database

TiZn5Cu

Alexandria ALEX

Alex-ID: agm005759062 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
TiZn5Cu
Alex-ID
agm005759062
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
112.22
ų
Cell a
4.5632
Å
Cell b
4.5631
Å
Cell c
5.7112
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiZn5Cu
Ti
1.00 · 14.3%
Zn
5.00 · 71.4%
Cu
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2168
eV/atom
Formation energy
0.0832
eV/atom
Corrected total energy
-17.8639
eV
Raw total energy
-17.8639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_730_spg65

Decomposition

Ti3Zn22 Zn8Cu5 TiZn3

Computed at

2023-07-15 07:35:05.017084

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: agm005759062).

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 agm005759062
data_agm005759062
_cell_length_a     4.56315
_cell_length_b     4.56315
_cell_length_c     5.71119
_cell_angle_alpha  90.00173
_cell_angle_beta   90.00183
_cell_angle_gamma  109.33002
_cell_volume       112.21642
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.99998 0.24940 1.00000
  Zn2 Zn 0.99997 0.50000 0.24940 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Zn4 Zn 0.00003 0.50000 0.75060 1.00000
  Zn5 Zn 0.50000 0.00002 0.75060 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
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