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TiZn2In3

Alexandria ALEX

Alex-ID: agm012748865 · Space group: R3m (#160)

Basic Information

Formula
TiZn2In3
Alex-ID
agm012748865
Elements
3
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
132.22
ų
Cell a
8.2313
Å
Cell b
8.2313
Å
Cell c
8.2313
Å
α angle
31.13
°
β angle
31.13
°
γ angle
31.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiZn2In3
Ti
1.00 · 16.7%
Zn
2.00 · 33.3%
In
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2207
eV/atom
Formation energy
0.1155
eV/atom
Corrected total energy
-18.0671
eV
Raw total energy
-18.0671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
3.5465
Total magnetisation
0.0910
μB

Additional Information

Prototype ID

AB2C3_207_spg8

Decomposition

TiZn2In In

Computed at

2024-07-14 03:42:17.806936

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: agm012748865).

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 agm012748865
data_agm012748865
_cell_length_a     8.23131
_cell_length_b     8.23131
_cell_length_c     8.23131
_cell_angle_alpha  31.12506
_cell_angle_beta   31.12506
_cell_angle_gamma  31.12506
_cell_volume       132.21972
_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 0.49778 0.49778 0.49778 1.00000
  Zn1 Zn 0.87428 0.87428 0.87428 1.00000
  Zn2 Zn 0.38024 0.38024 0.38024 1.00000
  In1 In 0.99674 0.99674 0.99674 1.00000
  In2 In 0.24182 0.24182 0.24182 1.00000
  In3 In 0.75915 0.75915 0.75915 1.00000
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