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Ti2ZnPd3

Alexandria ALEX

Alex-ID: agm005705965 · Space group: P-3m1 (#164)

Basic Information

Formula
Ti2ZnPd3
Alex-ID
agm005705965
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
185.83
ų
Cell a
4.4408
Å
Cell b
4.4408
Å
Cell c
10.8806
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2ZnPd3
Ti
4.00 · 33.3%
Zn
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-0.5283
eV/atom
Corrected total energy
-71.6322
eV
Raw total energy
-71.6322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.8419
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

TiZnPd2 Ti3Pd5 Ti2Pd

Computed at

2023-08-25 06:57:07.609001

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: agm005705965).

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 agm005705965
data_agm005705965
_cell_length_a     4.44085
_cell_length_b     4.44085
_cell_length_c     10.88057
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00002
_cell_angle_gamma  120.00000
_cell_volume       185.82933
_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 0.00000 0.50000 1.00000
  Ti2 Ti 0.33333 0.66667 0.17856 1.00000
  Ti3 Ti 0.66667 0.33333 0.82144 1.00000
  Ti4 Ti 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.33333 0.66667 0.66956 1.00000
  Zn2 Zn 0.66667 0.33333 0.33044 1.00000
  Pd1 Pd 0.33333 0.66667 0.42235 1.00000
  Pd2 Pd 0.66667 0.33333 0.06883 1.00000
  Pd3 Pd 1.00000 1.00000 0.75107 1.00000
  Pd4 Pd 0.00000 0.00000 0.24893 1.00000
  Pd5 Pd 0.33333 0.66667 0.93117 1.00000
  Pd6 Pd 0.66667 0.33333 0.57765 1.00000
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