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Ti3Zn2Pd

Alexandria ALEX

Alex-ID: agm003431981 · Space group: Immm (#71)

Basic Information

Formula
Ti3Zn2Pd
Alex-ID
agm003431981
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
100.01
ų
Cell a
2.6273
Å
Cell b
4.9478
Å
Cell c
8.1877
Å
α angle
107.59
°
β angle
99.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Zn2Pd
Ti
3.00 · 50.0%
Zn
2.00 · 33.3%
Pd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4130
eV/atom
Formation energy
0.0770
eV/atom
Corrected total energy
-30.9723
eV
Raw total energy
-30.9723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
6.6126
Total magnetisation
-0.0033
μB

Additional Information

Prototype ID

AB2C3_871_spg71

Decomposition

Ti2ZnPd TiZn

Computed at

2022-02-15 04:06:53.456474

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: agm003431981).

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 agm003431981
data_agm003431981
_cell_length_a     2.62728
_cell_length_b     4.94776
_cell_length_c     8.18769
_cell_angle_alpha  107.58655
_cell_angle_beta   99.23249
_cell_angle_gamma  90.00000
_cell_volume       100.01104
_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 0.00000 0.50000 0.00000 1.00000
  Ti2 Ti 0.82849 0.82849 0.65698 1.00000
  Ti3 Ti 0.17151 0.17151 0.34302 1.00000
  Zn1 Zn 0.65655 0.65655 0.31310 1.00000
  Zn2 Zn 0.34345 0.34345 0.68690 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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