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Hf5Zr2PdRh2

Alexandria ALEX

Alex-ID: agm005143604 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Hf5Zr2PdRh2
Alex-ID
agm005143604
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
411.62
ų
Cell a
3.3146
Å
Cell b
11.1437
Å
Cell c
11.1437
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5Zr2PdRh2
Hf
10.00 · 50.0%
Zr
4.00 · 20.0%
Pd
2.00 · 10.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
-0.4837
eV/atom
Corrected total energy
-183.1918
eV
Raw total energy
-183.1918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.4866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

HfZrPd Hf2Rh Zr

Computed at

2022-07-15 07:05:00.180740

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: agm005143604).

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 agm005143604
data_agm005143604
_cell_length_a     3.31465
_cell_length_b     11.14370
_cell_length_c     11.14370
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       411.61983
_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 0.50000 0.20030 0.05169 1.00000
  Hf2 Hf 0.50000 0.79970 0.94831 1.00000
  Hf3 Hf 0.50000 0.05169 0.79970 1.00000
  Hf4 Hf 0.50000 0.70030 0.44831 1.00000
  Hf5 Hf 0.50000 0.94831 0.20030 1.00000
  Hf6 Hf 0.50000 0.29970 0.55169 1.00000
  Hf7 Hf 0.50000 0.55169 0.70030 1.00000
  Hf8 Hf 0.50000 0.44831 0.29970 1.00000
  Hf9 Hf 0.50000 0.50000 0.00000 1.00000
  Hf10 Hf 0.50000 0.00000 0.50000 1.00000
  Zr1 Zr 0.00000 0.67828 0.17828 1.00000
  Zr2 Zr 0.00000 0.32172 0.82172 1.00000
  Zr3 Zr 0.00000 0.17828 0.32172 1.00000
  Zr4 Zr 0.00000 0.82172 0.67828 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.13276 0.63276 1.00000
  Rh2 Rh 0.00000 0.86724 0.36724 1.00000
  Rh3 Rh 0.00000 0.63276 0.86724 1.00000
  Rh4 Rh 0.00000 0.36724 0.13276 1.00000
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