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Hf5Pt4O

Alexandria ALEX

Alex-ID: agm003658868 · Space group: I4/m (#87)

Basic Information

Formula
Hf5Pt4O
Alex-ID
agm003658868
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
177.04
ų
Cell a
4.9063
Å
Cell b
6.4886
Å
Cell c
6.4886
Å
α angle
81.78
°
β angle
67.79
°
γ angle
67.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5Pt4O
Hf
5.00 · 50.0%
Pt
4.00 · 40.0%
O
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2609
eV/atom
Formation energy
-1.2559
eV/atom
Corrected total energy
-91.6360
eV
Raw total energy
-90.9337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0346
eV
DOS at Fermi level
6.3060
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Hf3O HfPt HfO2

Computed at

2022-04-07 17:41:25.624597

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: agm003658868).

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 agm003658868
data_agm003658868
_cell_length_a     4.90633
_cell_length_b     6.48856
_cell_length_c     6.48856
_cell_angle_alpha  81.78192
_cell_angle_beta   67.78546
_cell_angle_gamma  67.78546
_cell_volume       177.03703
_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 0.87176 0.36026 0.89830 1.00000
  Hf2 Hf 0.23202 0.89830 0.63974 1.00000
  Hf3 Hf 0.77006 0.10170 0.36026 1.00000
  Hf4 Hf 0.13032 0.63974 0.10170 1.00000
  Hf5 Hf 0.50102 1.00000 1.00000 1.00000
  Pt1 Pt 0.44025 0.40378 0.71782 1.00000
  Pt2 Pt 0.84402 0.71782 0.59622 1.00000
  Pt3 Pt 0.15806 0.28218 0.40378 1.00000
  Pt4 Pt 0.56184 0.59622 0.28218 1.00000
  O1 O 0.00095 0.00000 0.00000 1.00000
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