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TiZnNi5

Alexandria ALEX

Alex-ID: agm005759068 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TiZnNi5
Alex-ID
agm005759068
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
90.18
ų
Cell a
4.0759
Å
Cell b
4.0759
Å
Cell c
5.4284
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiZnNi5
Ti
1.00 · 14.3%
Zn
1.00 · 14.3%
Ni
5.00 · 71.4%

Energy & Stability

Energy above hull
0.3584
eV/atom
Formation energy
0.0099
eV/atom
Corrected total energy
-38.0230
eV
Raw total energy
-38.0230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_117_spg123

Decomposition

Ti3ZnNi12 TiZnNi6 ZnNi

Computed at

2023-07-15 07:46:28.462392

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: agm005759068).

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 agm005759068
data_agm005759068
_cell_length_a     4.07590
_cell_length_b     4.07590
_cell_length_c     5.42835
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99971
_cell_volume       90.18102
_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
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.75526 1.00000
  Ni2 Ni 0.00000 0.50000 0.24474 1.00000
  Ni3 Ni 0.50000 0.00000 0.75527 1.00000
  Ni4 Ni 0.50000 0.00000 0.24473 1.00000
  Ni5 Ni 0.50000 0.50000 0.50000 1.00000
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