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Zr5(TiPb)4

Alexandria ALEX

Alex-ID: agm030896419 · Space group: I4/m (#87)

Basic Information

Formula
Zr5(TiPb)4
Alex-ID
agm030896419
Elements
3
Sites
13
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
287.37
ų
Cell a
3.8327
Å
Cell b
8.8765
Å
Cell c
8.8600
Å
α angle
87.27
°
β angle
102.49
°
γ angle
102.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5(TiPb)4
Zr
5.00 · 38.5%
Ti
4.00 · 30.8%
Pb
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
-0.1288
eV/atom
Corrected total energy
-90.8278
eV
Raw total energy
-90.8278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
13.4500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B4C5_12_spg87

Decomposition

Zr5Pb4 Ti

Computed at

2025-03-07 21:06:24

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: agm030896419).

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 agm030896419
data_agm030896419
_cell_length_a     3.83269
_cell_length_b     8.87652
_cell_length_c     8.85997
_cell_angle_alpha  87.26895
_cell_angle_beta   102.48659
_cell_angle_gamma  102.45571
_cell_volume       287.36805
_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 0.36761 0.08706 0.64785 1.00000
  Zr2 Zr 0.63239 0.91294 0.35215 1.00000
  Zr3 Zr 0.00000 0.00000 0.00000 1.00000
  Zr4 Zr 0.72047 0.35340 0.08742 1.00000
  Zr5 Zr 0.27953 0.64660 0.91258 1.00000
  Ti1 Ti 0.58000 0.49334 0.66653 1.00000
  Ti2 Ti 0.08664 0.66650 0.50659 1.00000
  Ti3 Ti 0.42000 0.50666 0.33347 1.00000
  Ti4 Ti 0.91336 0.33350 0.49341 1.00000
  Pb1 Pb 0.93826 0.70394 0.17261 1.00000
  Pb2 Pb 0.06174 0.29606 0.82739 1.00000
  Pb3 Pb 0.23460 0.17295 0.29635 1.00000
  Pb4 Pb 0.76540 0.82705 0.70365 1.00000
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