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Hf2H6Pt

Alexandria ALEX

Alex-ID: agm007295872 · Space group: P2_1/c (#14)

Basic Information

Formula
Hf2H6Pt
Alex-ID
agm007295872
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
158.13
ų
Cell a
4.0023
Å
Cell b
5.7779
Å
Cell c
6.8447
Å
α angle
87.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2H6Pt
Hf
4.00 · 22.2%
H
12.00 · 66.7%
Pt
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1764
eV/atom
Formation energy
-0.3479
eV/atom
Corrected total energy
-97.1288
eV
Raw total energy
-97.1288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0346
eV
DOS at Fermi level
2.8274
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4979_spg14

Decomposition

Hf4H15 HfHPt HfPt3

Computed at

2024-10-22 08:43:49.955676

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: agm007295872).

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 agm007295872
data_agm007295872
_cell_length_a     4.00230
_cell_length_b     5.77790
_cell_length_c     6.84469
_cell_angle_alpha  87.45803
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.12723
_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 0.48825 0.30625 0.82126 1.00000
  Hf2 Hf 0.98825 0.69375 0.67874 1.00000
  Hf3 Hf 0.01175 0.30625 0.32126 1.00000
  Hf4 Hf 0.51175 0.69375 0.17874 1.00000
  H1 H 0.01235 0.62165 0.20689 1.00000
  H2 H 0.26680 0.43722 0.05410 1.00000
  H3 H 0.17321 0.86821 0.40094 1.00000
  H4 H 0.67321 0.13179 0.09906 1.00000
  H5 H 0.76680 0.56278 0.44590 1.00000
  H6 H 0.51235 0.37835 0.29311 1.00000
  H7 H 0.98765 0.37835 0.79311 1.00000
  H8 H 0.73320 0.56278 0.94590 1.00000
  H9 H 0.82679 0.13179 0.59906 1.00000
  H10 H 0.32679 0.86821 0.90094 1.00000
  H11 H 0.23320 0.43722 0.55410 1.00000
  H12 H 0.48765 0.62165 0.70689 1.00000
  Pt1 Pt 0.50000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
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