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ZrTi2Pd9

Alexandria ALEX

Alex-ID: agm044360740 · Space group: R3m (#160)

Basic Information

Formula
ZrTi2Pd9
Alex-ID
agm044360740
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
187.22
ų
Cell a
7.5964
Å
Cell b
7.5964
Å
Cell c
7.5964
Å
α angle
43.33
°
β angle
43.33
°
γ angle
43.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTi2Pd9
Zr
1.00 · 8.3%
Ti
2.00 · 16.7%
Pd
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-0.6823
eV/atom
Corrected total energy
-79.2607
eV
Raw total energy
-79.2607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_356_spg160

Decomposition

ZrPd3 TiPd3

Computed at

2025-03-07 20:36:50

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: agm044360740).

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 agm044360740
data_agm044360740
_cell_length_a     7.59636
_cell_length_b     7.59636
_cell_length_c     7.59636
_cell_angle_alpha  43.33093
_cell_angle_beta   43.33093
_cell_angle_gamma  43.33093
_cell_volume       187.21756
_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
  Zr1 Zr 0.78026 0.78026 0.78026 1.00000
  Ti1 Ti 0.21800 0.21800 0.21800 1.00000
  Ti2 Ti 0.00030 0.00030 0.00030 1.00000
  Pd1 Pd 0.49738 0.00288 0.49738 1.00000
  Pd2 Pd 0.00288 0.49738 0.49738 1.00000
  Pd3 Pd 0.49738 0.49738 0.00288 1.00000
  Pd4 Pd 0.72323 0.72323 0.22619 1.00000
  Pd5 Pd 0.72323 0.22619 0.72323 1.00000
  Pd6 Pd 0.22619 0.72323 0.72323 1.00000
  Pd7 Pd 0.27782 0.27782 0.77832 1.00000
  Pd8 Pd 0.27782 0.77832 0.27782 1.00000
  Pd9 Pd 0.77832 0.27782 0.27782 1.00000
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