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Ti3Zn7Cu2

Alexandria ALEX

Alex-ID: agm005601002 · Space group: P2/m (#10)

Basic Information

Formula
Ti3Zn7Cu2
Alex-ID
agm005601002
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
179.23
ų
Cell a
2.6782
Å
Cell b
5.1462
Å
Cell c
13.5955
Å
α angle
73.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Zn7Cu2
Ti
3.00 · 25.0%
Zn
7.00 · 58.3%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1383
eV/atom
Formation energy
-0.0272
eV/atom
Corrected total energy
-41.2784
eV
Raw total energy
-41.2784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
7.3776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

TiZnCu2 TiZn3

Computed at

2023-06-13 17:41:55.375102

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: agm005601002).

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 agm005601002
data_agm005601002
_cell_length_a     2.67818
_cell_length_b     5.14620
_cell_length_c     13.59552
_cell_angle_alpha  73.04111
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.23109
_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 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.00000 0.11184 0.34121 1.00000
  Ti3 Ti 0.00000 0.88816 0.65879 1.00000
  Zn1 Zn 0.50000 0.25326 0.49911 1.00000
  Zn2 Zn 0.50000 0.74674 0.50089 1.00000
  Zn3 Zn 0.00000 0.55742 0.17320 1.00000
  Zn4 Zn 0.00000 0.00000 0.00000 1.00000
  Zn5 Zn 0.00000 0.44258 0.82680 1.00000
  Zn6 Zn 0.50000 0.95066 0.83137 1.00000
  Zn7 Zn 0.50000 0.04934 0.16863 1.00000
  Cu1 Cu 0.50000 0.62777 0.32791 1.00000
  Cu2 Cu 0.50000 0.37223 0.67209 1.00000
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