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HfZn2Pd3

Alexandria ALEX

Alex-ID: agm020907521 · Space group: Cmmm (#65)

Basic Information

Formula
HfZn2Pd3
Alex-ID
agm020907521
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
189.84
ų
Cell a
7.1198
Å
Cell b
7.1198
Å
Cell c
6.2156
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZn2Pd3
Hf
2.00 · 16.7%
Zn
4.00 · 33.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.6235
eV/atom
Corrected total energy
-63.6588
eV
Raw total energy
-63.6588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
4.7555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2512_spg10

Decomposition

HfZnPd2 ZnPd

Computed at

2025-04-14 14:48:36

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: agm020907521).

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 agm020907521
data_agm020907521
_cell_length_a     7.11981
_cell_length_b     7.11981
_cell_length_c     6.21564
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.95075
_cell_volume       189.83677
_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 0.84044 0.15956 0.00000 1.00000
  Hf2 Hf 0.15956 0.84044 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  Zn3 Zn 0.82644 0.17356 0.50000 1.00000
  Zn4 Zn 0.17356 0.82644 0.50000 1.00000
  Pd1 Pd 0.33523 0.66477 0.74550 1.00000
  Pd2 Pd 0.00000 0.00000 0.26996 1.00000
  Pd3 Pd 0.66477 0.33523 0.25450 1.00000
  Pd4 Pd 0.33523 0.66477 0.25450 1.00000
  Pd5 Pd 0.66477 0.33523 0.74550 1.00000
  Pd6 Pd 0.00000 0.00000 0.73004 1.00000
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