Navigation

HEAS Data Platform · Materials Science Database

Ti7ZnPd12

Alexandria ALEX

Alex-ID: agm003701686 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ti7ZnPd12
Alex-ID
agm003701686
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
327.58
ų
Cell a
6.8975
Å
Cell b
6.8975
Å
Cell c
6.8975
Å
α angle
91.95
°
β angle
91.95
°
γ angle
91.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti7ZnPd12
Ti
7.00 · 35.0%
Zn
1.00 · 5.0%
Pd
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2559
eV/atom
Formation energy
-0.3524
eV/atom
Corrected total energy
-125.9045
eV
Raw total energy
-125.9045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
15.1853
Total magnetisation
-0.0047
μB

Additional Information

Prototype ID

AB7C12_23_spg148

Decomposition

TiZnPd2 Ti3Pd5

Computed at

2022-04-13 23:22:39.060916

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: agm003701686).

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 agm003701686
data_agm003701686
_cell_length_a     6.89755
_cell_length_b     6.89755
_cell_length_c     6.89755
_cell_angle_alpha  91.94623
_cell_angle_beta   91.94623
_cell_angle_gamma  91.94623
_cell_volume       327.57763
_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 0.82364 0.61161 0.97806 1.00000
  Ti2 Ti 0.38839 0.02194 0.17636 1.00000
  Ti3 Ti 0.02194 0.17636 0.38839 1.00000
  Ti4 Ti 0.50000 0.50000 0.50000 1.00000
  Ti5 Ti 0.97806 0.82364 0.61161 1.00000
  Ti6 Ti 0.61161 0.97806 0.82364 1.00000
  Ti7 Ti 0.17636 0.38839 0.02194 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.88094 0.28367 0.76915 1.00000
  Pd2 Pd 0.71633 0.23085 0.11906 1.00000
  Pd3 Pd 0.60574 0.16282 0.49606 1.00000
  Pd4 Pd 0.83718 0.50394 0.39426 1.00000
  Pd5 Pd 0.23085 0.11906 0.71633 1.00000
  Pd6 Pd 0.50394 0.39426 0.83718 1.00000
  Pd7 Pd 0.49606 0.60574 0.16282 1.00000
  Pd8 Pd 0.76915 0.88094 0.28367 1.00000
  Pd9 Pd 0.16282 0.49606 0.60574 1.00000
  Pd10 Pd 0.39426 0.83718 0.50394 1.00000
  Pd11 Pd 0.28367 0.76915 0.88094 1.00000
  Pd12 Pd 0.11906 0.71633 0.23085 1.00000
Get direct link