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Zr5IrPb3

Alexandria ALEX

Alex-ID: agm050760671 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Zr5IrPb3
Alex-ID
agm050760671
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
408.01
ų
Cell a
8.9126
Å
Cell b
8.9126
Å
Cell c
5.9309
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5IrPb3
Zr
10.00 · 55.6%
Ir
2.00 · 11.1%
Pb
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-0.3842
eV/atom
Corrected total energy
-132.3691
eV
Raw total energy
-132.3690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3929
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_127_spg193

Decomposition

Zr5Ir3 Zr5Pb4 ZrIr

Computed at

2024-10-16 10:11:11.955428

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: agm050760671).

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 agm050760671
data_agm050760671
_cell_length_a     8.91264
_cell_length_b     8.91264
_cell_length_c     5.93094
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       408.00586
_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 0.66667 0.33333 0.00000 1.00000
  Zr2 Zr 0.33333 0.66667 0.50000 1.00000
  Zr3 Zr 0.33333 0.66667 0.00000 1.00000
  Zr4 Zr 0.66667 0.33333 0.50000 1.00000
  Zr5 Zr 0.74683 0.74683 0.75000 1.00000
  Zr6 Zr 0.00000 0.25317 0.75000 1.00000
  Zr7 Zr 0.25317 0.00000 0.75000 1.00000
  Zr8 Zr 0.25317 0.25317 0.25000 1.00000
  Zr9 Zr 0.00000 0.74683 0.25000 1.00000
  Zr10 Zr 0.74683 0.00000 0.25000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.39703 0.39703 0.75000 1.00000
  Pb2 Pb 0.00000 0.60297 0.75000 1.00000
  Pb3 Pb 0.60297 0.00000 0.75000 1.00000
  Pb4 Pb 0.60297 0.60297 0.25000 1.00000
  Pb5 Pb 0.00000 0.39703 0.25000 1.00000
  Pb6 Pb 0.39703 0.00000 0.25000 1.00000
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