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Ti4Zn10Cu

Alexandria ALEX

Alex-ID: agm005994197 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti4Zn10Cu
Alex-ID
agm005994197
Elements
3
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
238.80
ų
Cell a
6.2579
Å
Cell b
6.9246
Å
Cell c
6.9246
Å
α angle
78.22
°
β angle
63.14
°
γ angle
63.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Zn10Cu
Ti
4.00 · 26.7%
Zn
10.00 · 66.7%
Cu
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1409
eV/atom
Formation energy
-0.0347
eV/atom
Corrected total energy
-49.0427
eV
Raw total energy
-49.0427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7037
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB4C10_59_spg139

Decomposition

TiZn2 TiZnCu2 TiZn3

Computed at

2023-08-08 19:15:12.040143

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: agm005994197).

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 agm005994197
data_agm005994197
_cell_length_a     6.25789
_cell_length_b     6.92457
_cell_length_c     6.92457
_cell_angle_alpha  78.21858
_cell_angle_beta   63.13684
_cell_angle_gamma  63.13684
_cell_volume       238.79709
_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 0.22879 0.99995 0.54247 1.00000
  Ti2 Ti 0.77126 0.45753 0.99995 1.00000
  Ti3 Ti 0.22874 0.54247 0.00005 1.00000
  Ti4 Ti 0.77121 0.00005 0.45753 1.00000
  Zn1 Zn 0.25000 0.50000 0.50000 1.00000
  Zn2 Zn 0.70644 0.21035 0.78974 1.00000
  Zn3 Zn 0.08321 0.21026 0.21035 1.00000
  Zn4 Zn 0.50382 0.78974 0.78965 1.00000
  Zn5 Zn 0.70653 0.78965 0.21026 1.00000
  Zn6 Zn 0.29356 0.78965 0.21026 1.00000
  Zn7 Zn 0.75000 0.50000 0.50000 1.00000
  Zn8 Zn 0.29347 0.21035 0.78974 1.00000
  Zn9 Zn 0.49618 0.21026 0.21035 1.00000
  Zn10 Zn 0.91679 0.78974 0.78965 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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