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Zr2TiIn3

Alexandria ALEX

Alex-ID: agm005706360 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Zr2TiIn3
Alex-ID
agm005706360
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
127.67
ų
Cell a
3.1101
Å
Cell b
3.1101
Å
Cell c
13.1989
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2TiIn3
Zr
2.00 · 33.3%
Ti
1.00 · 16.7%
In
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.2384
eV/atom
Corrected total energy
-34.7308
eV
Raw total energy
-34.7308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3272
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C3_2916_spg44

Decomposition

Zr2In3 Ti2In ZrIn

Computed at

2023-08-29 22:46:40.329316

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: agm005706360).

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 agm005706360
data_agm005706360
_cell_length_a     3.11015
_cell_length_b     3.11015
_cell_length_c     13.19888
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       127.67292
_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
  Zr1 Zr 0.50000 0.50000 0.82759 1.00000
  Zr2 Zr 0.50000 0.50000 0.17241 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.65579 1.00000
  In3 In 0.00000 0.00000 0.34421 1.00000
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