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Zr(TiPd3)2

Alexandria ALEX

Alex-ID: agm003487329 · Space group: Immm (#71)

Basic Information

Formula
Zr(TiPd3)2
Alex-ID
agm003487329
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
150.22
ų
Cell a
4.5900
Å
Cell b
7.6286
Å
Cell c
6.1786
Å
α angle
128.12
°
β angle
111.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(TiPd3)2
Zr
1.00 · 11.1%
Ti
2.00 · 22.2%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2334
eV/atom
Formation energy
-0.4581
eV/atom
Corrected total energy
-59.6175
eV
Raw total energy
-59.6175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0391
eV
DOS at Fermi level
6.4366
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_695_spg12

Decomposition

Ti3Pd5 ZrPd3 Ti2Pd

Computed at

2022-03-11 02:13:38.941798

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: agm003487329).

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 agm003487329
data_agm003487329
_cell_length_a     4.58997
_cell_length_b     7.62862
_cell_length_c     6.17858
_cell_angle_alpha  128.12249
_cell_angle_beta   111.70561
_cell_angle_gamma  90.00000
_cell_volume       150.21561
_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 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.66106 0.66088 0.32175 1.00000
  Ti2 Ti 0.33894 0.33912 0.67825 1.00000
  Pd1 Pd 0.17109 0.48742 0.34209 1.00000
  Pd2 Pd 0.82891 0.14533 0.65791 1.00000
  Pd3 Pd 0.82891 0.51258 0.65791 1.00000
  Pd4 Pd 0.50000 0.19745 0.00000 1.00000
  Pd5 Pd 0.17109 0.85467 0.34209 1.00000
  Pd6 Pd 0.50000 0.80255 1.00000 1.00000
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