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Hf(PtRh)3

Alexandria ALEX

Alex-ID: agm005990375 · Space group: Cmmm (#65)

Basic Information

Formula
Hf(PtRh)3
Alex-ID
agm005990375
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
234.52
ų
Cell a
5.4599
Å
Cell b
5.4599
Å
Cell c
7.8691
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(PtRh)3
Hf
2.00 · 14.3%
Pt
6.00 · 42.9%
Rh
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3137
eV/atom
Formation energy
-0.3023
eV/atom
Corrected total energy
-104.7761
eV
Raw total energy
-104.7761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
17.9320
Total magnetisation
0.0093
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

HfPt3 Rh

Computed at

2023-08-06 14:36:17.462840

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: agm005990375).

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 agm005990375
data_agm005990375
_cell_length_a     5.45988
_cell_length_b     5.45990
_cell_length_c     7.86913
_cell_angle_alpha  90.00043
_cell_angle_beta   90.00043
_cell_angle_gamma  91.27076
_cell_volume       234.52394
_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 0.27558 0.27558 0.99994 1.00000
  Hf2 Hf 0.72442 0.72442 0.00006 1.00000
  Pt1 Pt 0.00000 0.00000 0.74141 1.00000
  Pt2 Pt 0.49995 0.00008 0.25120 1.00000
  Pt3 Pt 0.00008 0.49995 0.25120 1.00000
  Pt4 Pt 0.50005 0.99992 0.74880 1.00000
  Pt5 Pt 0.99992 0.50005 0.74880 1.00000
  Pt6 Pt 1.00000 1.00000 0.25859 1.00000
  Rh1 Rh 0.27080 0.27080 0.50004 1.00000
  Rh2 Rh 0.25308 0.74692 0.50000 1.00000
  Rh3 Rh 0.74692 0.25308 0.50000 1.00000
  Rh4 Rh 0.24094 0.75906 0.00000 1.00000
  Rh5 Rh 0.75906 0.24094 1.00000 1.00000
  Rh6 Rh 0.72920 0.72920 0.49996 1.00000
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