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Hf3ZrPd

Alexandria ALEX

Alex-ID: agm003720133 · Space group: C2/m (#12)

Basic Information

Formula
Hf3ZrPd
Alex-ID
agm003720133
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.97
ų
Cell a
5.4390
Å
Cell b
7.5422
Å
Cell c
5.8305
Å
α angle
112.76
°
β angle
90.00
°
γ angle
74.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3ZrPd
Hf
6.00 · 60.0%
Zr
2.00 · 20.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1071
eV/atom
Formation energy
-0.2152
eV/atom
Corrected total energy
-89.3544
eV
Raw total energy
-89.3544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
9.0664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5311_spg74

Decomposition

HfZr2 Hf2Pd Hf

Computed at

2022-05-02 06:02:24.874410

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: agm003720133).

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 agm003720133
data_agm003720133
_cell_length_a     5.43903
_cell_length_b     7.54221
_cell_length_c     5.83050
_cell_angle_alpha  112.76321
_cell_angle_beta   89.99849
_cell_angle_gamma  74.40379
_cell_volume       210.96776
_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 0.90949 0.58692 0.79348 1.00000
  Hf2 Hf 0.35127 0.71264 0.60118 1.00000
  Hf3 Hf 0.09051 0.41306 0.20651 1.00000
  Hf4 Hf 0.64874 0.28735 0.39883 1.00000
  Hf5 Hf 0.35141 0.71261 0.11108 1.00000
  Hf6 Hf 0.64859 0.28738 0.88892 1.00000
  Zr1 Zr 0.80346 0.86174 0.43090 1.00000
  Zr2 Zr 0.19653 0.13828 0.56911 1.00000
  Pd1 Pd 0.00001 0.00001 0.00001 1.00000
  Pd2 Pd 0.49999 0.00001 0.00001 1.00000
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