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Zr3(TiPd)4

Alexandria ALEX

Alex-ID: agm009473282 · Space group: Immm (#71)

Basic Information

Formula
Zr3(TiPd)4
Alex-ID
agm009473282
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
194.73
ų
Cell a
20.3396
Å
Cell b
20.3396
Å
Cell c
3.0338
Å
α angle
85.73
°
β angle
85.73
°
γ angle
8.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3(TiPd)4
Zr
3.00 · 27.3%
Ti
4.00 · 36.4%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.4874
eV/atom
Corrected total energy
-83.3573
eV
Raw total energy
-83.3573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0313
eV
DOS at Fermi level
8.9246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

Ti2Pd Zr2Pd ZrPd

Computed at

2024-03-19 03:38:49

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: agm009473282).

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 agm009473282
data_agm009473282
_cell_length_a     20.33958
_cell_length_b     20.33958
_cell_length_c     3.03381
_cell_angle_alpha  85.72580
_cell_angle_beta   85.72580
_cell_angle_gamma  8.95071
_cell_volume       194.72518
_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 0.63864 0.63864 0.85997 1.00000
  Zr2 Zr 0.36136 0.36136 0.14003 1.00000
  Zr3 Zr 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.08861 0.08861 0.40987 1.00000
  Ti2 Ti 0.27195 0.27195 0.22827 1.00000
  Ti3 Ti 0.72805 0.72805 0.77173 1.00000
  Ti4 Ti 0.91139 0.91139 0.59013 1.00000
  Pd1 Pd 0.55066 0.55066 0.94814 1.00000
  Pd2 Pd 0.44934 0.44934 0.05186 1.00000
  Pd3 Pd 0.81023 0.81023 0.69030 1.00000
  Pd4 Pd 0.18977 0.18977 0.30970 1.00000
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