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Zr2(TiIn)3

Alexandria ALEX

Alex-ID: agm012285657 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Zr2(TiIn)3
Alex-ID
agm012285657
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.52
ų
Cell a
10.2360
Å
Cell b
10.2360
Å
Cell c
5.1323
Å
α angle
83.30
°
β angle
83.30
°
γ angle
17.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2(TiIn)3
Zr
2.00 · 25.0%
Ti
3.00 · 37.5%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1117
eV/atom
Formation energy
-0.1020
eV/atom
Corrected total energy
-49.9061
eV
Raw total energy
-49.9061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1565
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

A2B3C3_48_spg12

Decomposition

Ti3In ZrIn

Computed at

2024-06-02 00:15:06.762633

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: agm012285657).

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 agm012285657
data_agm012285657
_cell_length_a     10.23595
_cell_length_b     10.23595
_cell_length_c     5.13234
_cell_angle_alpha  83.29807
_cell_angle_beta   83.29807
_cell_angle_gamma  17.71993
_cell_volume       162.52319
_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 0.23967 0.23967 0.75476 1.00000
  Zr2 Zr 0.76033 0.76033 0.24524 1.00000
  Ti1 Ti 0.61728 0.61728 0.78192 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  Ti3 Ti 0.38272 0.38272 0.21808 1.00000
  In1 In 0.12649 0.12649 0.28789 1.00000
  In2 In 0.87351 0.87351 0.71211 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
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