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Zr5(IrPb)2

Alexandria ALEX

Alex-ID: agm008742525 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Zr5(IrPb)2
Alex-ID
agm008742525
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
413.89
ų
Cell a
8.3518
Å
Cell b
8.3518
Å
Cell c
7.1604
Å
α angle
90.00
°
β angle
90.00
°
γ angle
124.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5(IrPb)2
Zr
10.00 · 55.6%
Ir
4.00 · 22.2%
Pb
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-0.4735
eV/atom
Corrected total energy
-144.2814
eV
Raw total energy
-144.2814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0778
eV
DOS at Fermi level
16.8385
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Zr5Ir3 Zr5Pb4 ZrIr

Computed at

2024-05-17 09:34:05.137759

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: agm008742525).

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 agm008742525
data_agm008742525
_cell_length_a     8.35180
_cell_length_b     8.35180
_cell_length_c     7.16040
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.03679
_cell_volume       413.88878
_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 0.50000 0.50000 0.50000 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  Zr3 Zr 0.71277 0.94186 0.65898 1.00000
  Zr4 Zr 0.05814 0.28723 0.34102 1.00000
  Zr5 Zr 0.55814 0.78723 0.15898 1.00000
  Zr6 Zr 0.21277 0.44186 0.84102 1.00000
  Zr7 Zr 0.28723 0.05814 0.34102 1.00000
  Zr8 Zr 0.94186 0.71277 0.65898 1.00000
  Zr9 Zr 0.44186 0.21277 0.84102 1.00000
  Zr10 Zr 0.78723 0.55814 0.15898 1.00000
  Ir1 Ir 0.62439 0.62439 0.85842 1.00000
  Ir2 Ir 0.37561 0.37561 0.14158 1.00000
  Ir3 Ir 0.87561 0.87561 0.35842 1.00000
  Ir4 Ir 0.12439 0.12439 0.64158 1.00000
  Pb1 Pb 0.28487 0.71513 0.50000 1.00000
  Pb2 Pb 0.78487 0.21513 0.00000 1.00000
  Pb3 Pb 0.71513 0.28487 0.50000 1.00000
  Pb4 Pb 0.21513 0.78487 0.00000 1.00000
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