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Hf3Zr2Pb3

Alexandria ALEX

Alex-ID: agm009189997 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Hf3Zr2Pb3
Alex-ID
agm009189997
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
373.08
ų
Cell a
8.5932
Å
Cell b
8.5932
Å
Cell c
5.8340
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Zr2Pb3
Hf
6.00 · 37.5%
Zr
4.00 · 25.0%
Pb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-0.1071
eV/atom
Corrected total energy
-117.8770
eV
Raw total energy
-117.8770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0598
eV
DOS at Fermi level
9.5355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_273_spg15

Decomposition

Hf2ZrPb Zr5Pb4 Hf2Pb

Computed at

2024-04-24 21:11:33.382721

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: agm009189997).

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 agm009189997
data_agm009189997
_cell_length_a     8.59322
_cell_length_b     8.59322
_cell_length_c     5.83396
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       373.08375
_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
  Hf1 Hf 0.24053 0.00000 0.25000 1.00000
  Hf2 Hf 0.00000 0.24053 0.25000 1.00000
  Hf3 Hf 0.75947 0.75947 0.25000 1.00000
  Hf4 Hf 0.75947 0.00000 0.75000 1.00000
  Hf5 Hf 0.00000 0.75947 0.75000 1.00000
  Hf6 Hf 0.24053 0.24053 0.75000 1.00000
  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
  Pb1 Pb 0.60763 0.00000 0.25000 1.00000
  Pb2 Pb 0.00000 0.60763 0.25000 1.00000
  Pb3 Pb 0.39237 0.39237 0.25000 1.00000
  Pb4 Pb 0.39237 0.00000 0.75000 1.00000
  Pb5 Pb 0.00000 0.39237 0.75000 1.00000
  Pb6 Pb 0.60763 0.60763 0.75000 1.00000
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