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Zr4Ti(PdPb)5

Alexandria ALEX

Alex-ID: agm021302593 · Space group: R3m (#160)

Basic Information

Formula
Zr4Ti(PdPb)5
Alex-ID
agm021302593
Elements
4
Sites
15
Space group
R3m (#160)
Crystal system
trigonal
Volume
335.42
ų
Cell a
18.7768
Å
Cell b
18.7768
Å
Cell c
18.7768
Å
α angle
13.96
°
β angle
13.96
°
γ angle
13.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Ti(PdPb)5
Zr
4.00 · 26.7%
Ti
1.00 · 6.7%
Pd
5.00 · 33.3%
Pb
5.00 · 33.3%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-0.4615
eV/atom
Corrected total energy
-93.5163
eV
Raw total energy
-93.5163
eV

Electronic Structure

Indirect band gap
0.3611
eV
Direct band gap
0.9583
eV
DOS at Fermi level
0.3810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5D5_4_spg160

Decomposition

ZrPdPb Ti2Pd Pb ZrPd3

Computed at

2024-12-20 18:58:20

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: agm021302593).

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 agm021302593
data_agm021302593
_cell_length_a     18.77681
_cell_length_b     18.77681
_cell_length_c     18.77681
_cell_angle_alpha  13.96225
_cell_angle_beta   13.96225
_cell_angle_gamma  13.96225
_cell_volume       335.42242
_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 0.34930 0.34930 0.34930 1.00000
  Zr2 Zr 0.74978 0.74978 0.74978 1.00000
  Zr3 Zr 0.15041 0.15041 0.15041 1.00000
  Zr4 Zr 0.55070 0.55070 0.55070 1.00000
  Ti1 Ti 0.95010 0.95010 0.95010 1.00000
  Pd1 Pd 0.99857 0.99857 0.99857 1.00000
  Pd2 Pd 0.39956 0.39956 0.39956 1.00000
  Pd3 Pd 0.80014 0.80014 0.80014 1.00000
  Pd4 Pd 0.20092 0.20092 0.20092 1.00000
  Pd5 Pd 0.60060 0.60060 0.60060 1.00000
  Pb1 Pb 0.64920 0.64920 0.64920 1.00000
  Pb2 Pb 0.85044 0.85044 0.85044 1.00000
  Pb3 Pb 0.25168 0.25168 0.25168 1.00000
  Pb4 Pb 0.04912 0.04912 0.04912 1.00000
  Pb5 Pb 0.44987 0.44987 0.44987 1.00000
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