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Zr2TiSn

Alexandria ALEX

Alex-ID: agm003623976 · Space group: P4/mmm (#123)

Basic Information

Formula
Zr2TiSn
Alex-ID
agm003623976
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
173.11
ų
Cell a
3.1270
Å
Cell b
6.2559
Å
Cell c
12.9007
Å
α angle
136.67
°
β angle
91.07
°
γ angle
88.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2TiSn
Zr
4.00 · 50.0%
Ti
2.00 · 25.0%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1993
eV/atom
Formation energy
-0.1794
eV/atom
Corrected total energy
-59.4234
eV
Raw total energy
-59.4234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
7.8528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_980_spg123

Decomposition

Zr5Sn3 Zr Ti

Computed at

2022-04-29 22:40:11.526227

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: agm003623976).

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 agm003623976
data_agm003623976
_cell_length_a     3.12705
_cell_length_b     6.25586
_cell_length_c     12.90069
_cell_angle_alpha  136.67121
_cell_angle_beta   91.07483
_cell_angle_gamma  88.52491
_cell_volume       173.11378
_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 0.78242 0.85340 0.99424 1.00000
  Zr2 Zr 0.78187 0.55409 0.46147 1.00000
  Zr3 Zr 0.78241 0.35339 0.99423 1.00000
  Zr4 Zr 0.78186 0.05410 0.46148 1.00000
  Ti1 Ti 0.28230 0.95373 0.22785 1.00000
  Ti2 Ti 0.28204 0.45374 0.22785 1.00000
  Sn1 Sn 0.28207 0.20374 0.72786 1.00000
  Sn2 Sn 0.28208 0.70371 0.72784 1.00000
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