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Ho2Hf3Pt4

Alexandria ALEX

Alex-ID: agm032208267 · Space group: P2_1/c (#14)

Basic Information

Formula
Ho2Hf3Pt4
Alex-ID
agm032208267
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
375.62
ų
Cell a
7.6809
Å
Cell b
7.4766
Å
Cell c
6.9939
Å
α angle
69.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Hf3Pt4
Ho
4.00 · 22.2%
Hf
6.00 · 33.3%
Pt
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-1.0689
eV/atom
Corrected total energy
-145.9800
eV
Raw total energy
-145.9800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0262
eV
DOS at Fermi level
15.4366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

HoHfPt HfPt HoPt

Computed at

2024-10-27 00:18:46.215350

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: agm032208267).

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 agm032208267
data_agm032208267
_cell_length_a     7.68090
_cell_length_b     7.47656
_cell_length_c     6.99393
_cell_angle_alpha  69.26534
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       375.62451
_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
  Ho1 Ho 0.67193 0.93018 0.69289 1.00000
  Ho2 Ho 0.17193 0.56982 0.30711 1.00000
  Ho3 Ho 0.32807 0.06982 0.30711 1.00000
  Ho4 Ho 0.82807 0.43018 0.69289 1.00000
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  Hf2 Hf 0.00000 0.00000 0.00000 1.00000
  Hf3 Hf 0.16155 0.74720 0.75353 1.00000
  Hf4 Hf 0.66155 0.75280 0.24647 1.00000
  Hf5 Hf 0.83845 0.25280 0.24647 1.00000
  Hf6 Hf 0.33845 0.24720 0.75353 1.00000
  Pt1 Pt 0.44937 0.63828 0.58834 1.00000
  Pt2 Pt 0.94937 0.86172 0.41166 1.00000
  Pt3 Pt 0.55063 0.36172 0.41166 1.00000
  Pt4 Pt 0.05063 0.13828 0.58834 1.00000
  Pt5 Pt 0.86464 0.62923 0.00036 1.00000
  Pt6 Pt 0.36464 0.87077 0.99964 1.00000
  Pt7 Pt 0.13536 0.37077 0.99964 1.00000
  Pt8 Pt 0.63536 0.12923 0.00036 1.00000
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