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Hf4PtRh

Alexandria ALEX

Alex-ID: agm070118490 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Hf4PtRh
Alex-ID
agm070118490
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
477.76
ų
Cell a
8.7749
Å
Cell b
8.7749
Å
Cell c
8.7749
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4PtRh
Hf
16.00 · 66.7%
Pt
4.00 · 16.7%
Rh
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.7023
eV/atom
Corrected total energy
-229.8678
eV
Raw total energy
-229.8678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.9274
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Hf2Pt Hf2Rh

Computed at

2024-08-04 18:50:02.985779

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: agm070118490).

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 agm070118490
data_agm070118490
_cell_length_a     8.77490
_cell_length_b     8.77490
_cell_length_c     8.77490
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       477.76185
_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 0.86957 0.39128 0.86957 1.00000
  Hf2 Hf 0.39128 0.86957 0.86957 1.00000
  Hf3 Hf 0.86957 0.86957 0.39128 1.00000
  Hf4 Hf 0.86957 0.86957 0.86957 1.00000
  Hf5 Hf 0.06290 0.43710 0.06290 1.00000
  Hf6 Hf 0.43710 0.06290 0.43710 1.00000
  Hf7 Hf 0.06290 0.43710 0.43710 1.00000
  Hf8 Hf 0.43710 0.06290 0.06290 1.00000
  Hf9 Hf 0.43710 0.43710 0.06290 1.00000
  Hf10 Hf 0.06290 0.06290 0.43710 1.00000
  Hf11 Hf 0.68617 0.31383 0.68617 1.00000
  Hf12 Hf 0.31383 0.68617 0.31383 1.00000
  Hf13 Hf 0.68617 0.31383 0.31383 1.00000
  Hf14 Hf 0.31383 0.68617 0.68617 1.00000
  Hf15 Hf 0.31383 0.31383 0.68617 1.00000
  Hf16 Hf 0.68617 0.68617 0.31383 1.00000
  Pt1 Pt 0.09578 0.71267 0.09578 1.00000
  Pt2 Pt 0.71267 0.09578 0.09578 1.00000
  Pt3 Pt 0.09578 0.09578 0.71267 1.00000
  Pt4 Pt 0.09578 0.09578 0.09578 1.00000
  Rh1 Rh 0.65091 0.04727 0.65091 1.00000
  Rh2 Rh 0.04727 0.65091 0.65091 1.00000
  Rh3 Rh 0.65091 0.65091 0.04727 1.00000
  Rh4 Rh 0.65091 0.65091 0.65091 1.00000
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