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Ti2Zn3Pd2

Alexandria ALEX

Alex-ID: agm003312296 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Zn3Pd2
Alex-ID
agm003312296
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
106.27
ų
Cell a
4.4965
Å
Cell b
5.2977
Å
Cell c
4.9660
Å
α angle
96.51
°
β angle
90.00
°
γ angle
115.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Zn3Pd2
Ti
2.00 · 28.6%
Zn
3.00 · 42.9%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0996
eV/atom
Formation energy
-0.3440
eV/atom
Corrected total energy
-32.4178
eV
Raw total energy
-32.4178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.3968
Total magnetisation
1.0629
μB

Additional Information

Prototype ID

A2B2C3_195_spg12

Decomposition

Zn2Pd TiZnPd Ti2Zn9Pd

Computed at

2022-02-04 00:26:23.958810

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: agm003312296).

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 agm003312296
data_agm003312296
_cell_length_a     4.49645
_cell_length_b     5.29767
_cell_length_c     4.96605
_cell_angle_alpha  96.51414
_cell_angle_beta   90.00000
_cell_angle_gamma  115.11146
_cell_volume       106.26999
_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 0.57269 0.14537 0.29376 1.00000
  Ti2 Ti 0.42731 0.85463 0.70624 1.00000
  Zn1 Zn 0.27540 0.55079 0.14973 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Zn3 Zn 0.72460 0.44921 0.85027 1.00000
  Pd1 Pd 0.14281 0.28561 0.58788 1.00000
  Pd2 Pd 0.85719 0.71439 0.41212 1.00000
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