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HfPdRh

Alexandria ALEX

Alex-ID: agm005643318 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
HfPdRh
Alex-ID
agm005643318
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.02
ų
Cell a
4.0516
Å
Cell b
4.0516
Å
Cell c
6.4357
Å
α angle
82.87
°
β angle
97.13
°
γ angle
90.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfPdRh
Hf
2.00 · 33.3%
Pd
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2200
eV/atom
Formation energy
-0.6828
eV/atom
Corrected total energy
-49.0923
eV
Raw total energy
-49.0923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0363
eV
DOS at Fermi level
3.9209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7303_spg12

Decomposition

Hf2Rh3 HfPd3

Computed at

2023-06-18 07:42:17.563649

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: agm005643318).

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 agm005643318
data_agm005643318
_cell_length_a     4.05156
_cell_length_b     4.05156
_cell_length_c     6.43571
_cell_angle_alpha  82.87414
_cell_angle_beta   97.12586
_cell_angle_gamma  90.58031
_cell_volume       104.01563
_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 0.79814 0.20186 0.27805 1.00000
  Hf2 Hf 0.20186 0.79814 0.72195 1.00000
  Pd1 Pd 0.30766 0.69234 0.32383 1.00000
  Pd2 Pd 0.69234 0.30766 0.67617 1.00000
  Rh1 Rh 0.75067 0.75067 1.00000 1.00000
  Rh2 Rh 0.24933 0.24933 0.00000 1.00000
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