Navigation

HEAS Data Platform · Materials Science Database

Hf3Ir2Pt

Alexandria ALEX

Alex-ID: agm019550106 · Space group: P-1 (#2)

Basic Information

Formula
Hf3Ir2Pt
Alex-ID
agm019550106
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
220.93
ų
Cell a
5.3464
Å
Cell b
5.4776
Å
Cell c
7.9349
Å
α angle
85.97
°
β angle
75.31
°
γ angle
79.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Ir2Pt
Hf
6.00 · 50.0%
Ir
4.00 · 33.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-1.0008
eV/atom
Corrected total energy
-119.3503
eV
Raw total energy
-119.3503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0304
eV
DOS at Fermi level
7.2597
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_851_spg12

Decomposition

HfIr HfPt

Computed at

2024-12-31 04:58:30

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: agm019550106).

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 agm019550106
data_agm019550106
_cell_length_a     5.34636
_cell_length_b     5.47760
_cell_length_c     7.93494
_cell_angle_alpha  85.97379
_cell_angle_beta   75.31338
_cell_angle_gamma  79.47291
_cell_volume       220.93095
_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 0.27830 0.79016 0.53859 1.00000
  Hf2 Hf 0.72170 0.20984 0.46141 1.00000
  Hf3 Hf 0.70836 0.54943 0.80074 1.00000
  Hf4 Hf 0.71450 0.88039 0.12716 1.00000
  Hf5 Hf 0.28550 0.11961 0.87284 1.00000
  Hf6 Hf 0.29164 0.45057 0.19926 1.00000
  Ir1 Ir 0.81449 0.03608 0.78055 1.00000
  Ir2 Ir 0.18437 0.63962 0.88721 1.00000
  Ir3 Ir 0.81563 0.36038 0.11279 1.00000
  Ir4 Ir 0.18551 0.96392 0.21945 1.00000
  Pt1 Pt 0.18515 0.30673 0.55343 1.00000
  Pt2 Pt 0.81485 0.69327 0.44657 1.00000
Get direct link