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Hf3Zn3PdPt2

Alexandria ALEX

Alex-ID: agm033892830 · Space group: P-62m (#189)

Basic Information

Formula
Hf3Zn3PdPt2
Alex-ID
agm033892830
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
155.89
ų
Cell a
7.1870
Å
Cell b
7.1870
Å
Cell c
3.4850
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Zn3PdPt2
Hf
3.00 · 33.3%
Zn
3.00 · 33.3%
Pd
1.00 · 11.1%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.7380
eV/atom
Corrected total energy
-57.7060
eV
Raw total energy
-57.7060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7954
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

HfZnPd HfZnPt

Computed at

2024-11-09 08:39:22.943182

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: agm033892830).

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 agm033892830
data_agm033892830
_cell_length_a     7.18699
_cell_length_b     7.18699
_cell_length_c     3.48497
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       155.89176
_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 0.59921 0.00000 0.00000 1.00000
  Hf2 Hf 0.00000 0.59921 0.00000 1.00000
  Hf3 Hf 0.40079 0.40079 0.00000 1.00000
  Zn1 Zn 0.73492 0.73492 0.50000 1.00000
  Zn2 Zn 0.00000 0.26508 0.50000 1.00000
  Zn3 Zn 0.26508 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.66667 0.33333 0.50000 1.00000
  Pt2 Pt 0.33333 0.66667 0.50000 1.00000
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