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Hf(Zr2Pb)2

Alexandria ALEX

Alex-ID: agm006041207 · Space group: I4/mmm (#139)

Basic Information

Formula
Hf(Zr2Pb)2
Alex-ID
agm006041207
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
176.24
ų
Cell a
4.1616
Å
Cell b
4.1616
Å
Cell c
10.5932
Å
α angle
101.33
°
β angle
101.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(Zr2Pb)2
Hf
1.00 · 14.3%
Zr
4.00 · 57.1%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.5180
eV/atom
Formation energy
0.3218
eV/atom
Corrected total energy
-49.3099
eV
Raw total energy
-49.3099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
7.2174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2898_spg71

Decomposition

Zr2Pb Hf

Computed at

2023-10-16 14:20:12

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: agm006041207).

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 agm006041207
data_agm006041207
_cell_length_a     4.16160
_cell_length_b     4.16160
_cell_length_c     10.59315
_cell_angle_alpha  101.32839
_cell_angle_beta   101.32837
_cell_angle_gamma  90.00000
_cell_volume       176.24124
_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 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.13510 0.13510 0.27020 1.00000
  Zr2 Zr 0.86490 0.86490 0.72980 1.00000
  Zr3 Zr 0.25000 0.75000 0.50000 1.00000
  Zr4 Zr 0.75000 0.25000 0.50000 1.00000
  Pb1 Pb 0.59247 0.59247 0.18493 1.00000
  Pb2 Pb 0.40753 0.40753 0.81507 1.00000
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