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Hf(Pd3Pt4)2

Alexandria ALEX

Alex-ID: agm072775486 · Space group: P-1 (#2)

Basic Information

Formula
Hf(Pd3Pt4)2
Alex-ID
agm072775486
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
236.46
ų
Cell a
4.8793
Å
Cell b
6.3093
Å
Cell c
8.4453
Å
α angle
94.80
°
β angle
107.03
°
γ angle
105.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(Pd3Pt4)2
Hf
1.00 · 6.7%
Pd
6.00 · 40.0%
Pt
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-0.2832
eV/atom
Corrected total energy
-94.0619
eV
Raw total energy
-94.0619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
26.3467
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB6C8_66_spg148

Decomposition

HfPd2Pt5 Pd3Pt2 Pd2Pt3

Computed at

2024-10-07 01:38:28.671272

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: agm072775486).

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 agm072775486
data_agm072775486
_cell_length_a     4.87925
_cell_length_b     6.30928
_cell_length_c     8.44528
_cell_angle_alpha  94.79790
_cell_angle_beta   107.03348
_cell_angle_gamma  105.03085
_cell_volume       236.46134
_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 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.79873 0.79985 0.40141 1.00000
  Pd2 Pd 0.60030 0.60452 0.79958 1.00000
  Pd3 Pd 0.73476 0.40044 0.53546 1.00000
  Pd4 Pd 0.20127 0.20015 0.59859 1.00000
  Pd5 Pd 0.39970 0.39548 0.20042 1.00000
  Pd6 Pd 0.26524 0.59956 0.46454 1.00000
  Pt1 Pt 0.13508 0.80718 0.73373 1.00000
  Pt2 Pt 0.86492 0.19282 0.26627 1.00000
  Pt3 Pt 0.53571 0.20327 0.93379 1.00000
  Pt4 Pt 0.93102 0.59509 0.13367 1.00000
  Pt5 Pt 0.67144 0.00226 0.67030 1.00000
  Pt6 Pt 0.46429 0.79673 0.06621 1.00000
  Pt7 Pt 0.06898 0.40491 0.86633 1.00000
  Pt8 Pt 0.32856 0.99774 0.32970 1.00000
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