Navigation

HEAS Data Platform · Materials Science Database

Hf2Pt2Rh

Alexandria ALEX

Alex-ID: agm014661007 · Space group: I4/mmm (#139)

Basic Information

Formula
Hf2Pt2Rh
Alex-ID
agm014661007
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
87.77
ų
Cell a
7.8482
Å
Cell b
7.8482
Å
Cell c
7.8482
Å
α angle
154.76
°
β angle
154.76
°
γ angle
35.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Pt2Rh
Hf
2.00 · 40.0%
Pt
2.00 · 40.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
-1.0271
eV/atom
Corrected total energy
-44.5697
eV
Raw total energy
-44.5697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_27_spg139

Decomposition

Hf3Rh5 Hf2Pt5Rh HfPt

Computed at

2025-04-16 04:04:00

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: agm014661007).

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 agm014661007
data_agm014661007
_cell_length_a     7.84822
_cell_length_b     7.84822
_cell_length_c     7.84822
_cell_angle_alpha  154.76270
_cell_angle_beta   154.76270
_cell_angle_gamma  35.99197
_cell_volume       87.76834
_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 0.10869 0.10869 0.00000 1.00000
  Hf2 Hf 0.89131 0.89131 0.00000 1.00000
  Pt1 Pt 0.69409 0.69409 0.00000 1.00000
  Pt2 Pt 0.30591 0.30591 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
Get direct link