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Hf2ZrPb

Alexandria ALEX

Alex-ID: agm005652887 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Hf2ZrPb
Alex-ID
agm005652887
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
189.08
ų
Cell a
4.2432
Å
Cell b
4.2548
Å
Cell c
10.6873
Å
α angle
101.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2ZrPb
Hf
4.00 · 50.0%
Zr
2.00 · 25.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1337
eV/atom
Corrected total energy
-65.3961
eV
Raw total energy
-65.3961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
3.9828
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2_8013_spg11

Decomposition

Hf2ZrPb

Computed at

2023-07-14 18:16:18.449478

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: agm005652887).

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 agm005652887
data_agm005652887
_cell_length_a     4.24318
_cell_length_b     4.25477
_cell_length_c     10.68730
_cell_angle_alpha  101.49202
_cell_angle_beta   89.99992
_cell_angle_gamma  90.00001
_cell_volume       189.07782
_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 0.75000 0.44633 0.89275 1.00000
  Hf2 Hf 0.25000 0.55367 0.10725 1.00000
  Hf3 Hf 0.25000 0.94755 0.89511 1.00000
  Hf4 Hf 0.75000 0.05245 0.10489 1.00000
  Zr1 Zr 0.25000 0.30597 0.61195 1.00000
  Zr2 Zr 0.75000 0.69403 0.38805 1.00000
  Pb1 Pb 0.75000 0.83591 0.67196 1.00000
  Pb2 Pb 0.25000 0.16409 0.32804 1.00000
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