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Ti3(Zn2Pd)2

Alexandria ALEX

Alex-ID: agm015545779 · Space group: C2/m (#12)

Basic Information

Formula
Ti3(Zn2Pd)2
Alex-ID
agm015545779
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.47
ų
Cell a
5.1915
Å
Cell b
5.1915
Å
Cell c
8.1172
Å
α angle
57.15
°
β angle
122.85
°
γ angle
129.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3(Zn2Pd)2
Ti
3.00 · 33.3%
Zn
4.00 · 44.4%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.3856
eV/atom
Corrected total energy
-42.6534
eV
Raw total energy
-42.6534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
4.7740
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

A2B3C4_298_spg12

Decomposition

TiZn2 TiZnPd

Computed at

2024-11-26 17:07:52.769352

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: agm015545779).

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 agm015545779
data_agm015545779
_cell_length_a     5.19150
_cell_length_b     5.19150
_cell_length_c     8.11716
_cell_angle_alpha  57.14780
_cell_angle_beta   122.85220
_cell_angle_gamma  129.25658
_cell_volume       135.47035
_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 0.66659 0.33341 0.66382 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Ti3 Ti 0.33341 0.66659 0.33618 1.00000
  Zn1 Zn 0.72087 0.27913 0.04992 1.00000
  Zn2 Zn 0.27913 0.72087 0.95008 1.00000
  Zn3 Zn 0.94795 0.05205 0.61218 1.00000
  Zn4 Zn 0.05205 0.94795 0.38782 1.00000
  Pd1 Pd 0.61393 0.38607 0.27862 1.00000
  Pd2 Pd 0.38607 0.61393 0.72138 1.00000
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