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TiZnIn

Alexandria ALEX

Alex-ID: agm005672592 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
TiZnIn
Alex-ID
agm005672592
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
113.99
ų
Cell a
4.0364
Å
Cell b
4.0364
Å
Cell c
6.9968
Å
α angle
89.70
°
β angle
90.30
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiZnIn
Ti
2.00 · 33.3%
Zn
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1190
eV/atom
Formation energy
-0.0316
eV/atom
Corrected total energy
-24.0754
eV
Raw total energy
-24.0754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
5.9379
Total magnetisation
1.6862
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

TiZn2 TiZn Ti2In5

Computed at

2023-06-18 13:18:49.780516

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: agm005672592).

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 agm005672592
data_agm005672592
_cell_length_a     4.03638
_cell_length_b     4.03641
_cell_length_c     6.99678
_cell_angle_alpha  89.69539
_cell_angle_beta   90.30461
_cell_angle_gamma  89.98929
_cell_volume       113.99178
_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 0.75014 0.75014 0.00000 1.00000
  Ti2 Ti 0.24986 0.24986 1.00000 1.00000
  Zn1 Zn 0.75221 0.24779 0.27513 1.00000
  Zn2 Zn 0.24779 0.75221 0.72487 1.00000
  In1 In 0.25295 0.74705 0.32907 1.00000
  In2 In 0.74705 0.25295 0.67093 1.00000
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