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Zr2TiIn

Alexandria ALEX

Alex-ID: agm005683884 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Zr2TiIn
Alex-ID
agm005683884
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.82
ų
Cell a
5.2478
Å
Cell b
6.1457
Å
Cell c
6.1457
Å
α angle
62.32
°
β angle
77.51
°
γ angle
77.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2TiIn
Zr
4.00 · 50.0%
Ti
2.00 · 25.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-0.1523
eV/atom
Corrected total energy
-56.7399
eV
Raw total energy
-56.7399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
8.3728
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3900_spg2

Decomposition

Ti3In Zr3In

Computed at

2023-07-13 17:04:18.448491

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: agm005683884).

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 agm005683884
data_agm005683884
_cell_length_a     5.24776
_cell_length_b     6.14572
_cell_length_c     6.14572
_cell_angle_alpha  62.31866
_cell_angle_beta   77.50846
_cell_angle_gamma  77.50846
_cell_volume       169.82216
_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 0.27517 0.62633 0.12624 1.00000
  Zr2 Zr 0.72483 0.87376 0.37367 1.00000
  Zr3 Zr 0.72483 0.37367 0.87376 1.00000
  Zr4 Zr 0.27517 0.12624 0.62633 1.00000
  Ti1 Ti 0.75456 0.89256 0.89256 1.00000
  Ti2 Ti 0.24544 0.10744 0.10744 1.00000
  In1 In 0.78625 0.36261 0.36261 1.00000
  In2 In 0.21375 0.63739 0.63739 1.00000
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