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Hf6ZnPd2

Alexandria ALEX

Alex-ID: agm016483777 · Space group: Fmmm (#69)

Basic Information

Formula
Hf6ZnPd2
Alex-ID
agm016483777
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
176.80
ų
Cell a
8.9102
Å
Cell b
7.1863
Å
Cell c
6.1620
Å
α angle
83.37
°
β angle
53.24
°
γ angle
43.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6ZnPd2
Hf
6.00 · 66.7%
Zn
1.00 · 11.1%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4177
eV/atom
Corrected total energy
-75.1439
eV
Raw total energy
-75.1439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
4.3701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_299_spg2

Decomposition

Hf6ZnPd2

Computed at

2025-01-22 04:57:05

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: agm016483777).

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 agm016483777
data_agm016483777
_cell_length_a     8.91022
_cell_length_b     7.18629
_cell_length_c     6.16201
_cell_angle_alpha  83.37279
_cell_angle_beta   53.23838
_cell_angle_gamma  43.38883
_cell_volume       176.79615
_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 0.00741 0.32674 0.67326 1.00000
  Hf2 Hf 0.67326 0.99259 0.00741 1.00000
  Hf3 Hf 0.32674 0.00741 0.99259 1.00000
  Hf4 Hf 0.66047 0.33953 0.66047 1.00000
  Hf5 Hf 0.33953 0.66047 0.33953 1.00000
  Hf6 Hf 0.99259 0.67326 0.32674 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.66487 0.66487 0.33513 1.00000
  Pd2 Pd 0.33513 0.33513 0.66487 1.00000
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