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Hf4PdRh2

Alexandria ALEX

Alex-ID: agm005998673 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Hf4PdRh2
Alex-ID
agm005998673
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
136.55
ų
Cell a
4.5024
Å
Cell b
5.6471
Å
Cell c
5.6471
Å
α angle
108.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4PdRh2
Hf
4.00 · 57.1%
Pd
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1804
eV/atom
Formation energy
-0.5688
eV/atom
Corrected total energy
-63.6909
eV
Raw total energy
-63.6909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
7.8745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2467_spg65

Decomposition

Hf2Pd HfRh

Computed at

2023-10-14 17:35:52

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: agm005998673).

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 agm005998673
data_agm005998673
_cell_length_a     4.50241
_cell_length_b     5.64712
_cell_length_c     5.64712
_cell_angle_alpha  108.00353
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       136.55161
_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 0.00000 0.76336 0.76336 1.00000
  Hf2 Hf 0.00000 0.23664 0.23664 1.00000
  Hf3 Hf 0.50000 0.00000 0.50000 1.00000
  Hf4 Hf 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.75189 0.24811 1.00000
  Rh2 Rh 0.00000 0.24811 0.75189 1.00000
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