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Hf2H4Pt

Alexandria ALEX

Alex-ID: agm006434633 · Space group: Cmcm (#63)

Basic Information

Formula
Hf2H4Pt
Alex-ID
agm006434633
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
135.07
ų
Cell a
4.3939
Å
Cell b
4.7525
Å
Cell c
6.8874
Å
α angle
69.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2H4Pt
Hf
4.00 · 28.6%
H
8.00 · 57.1%
Pt
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1192
eV/atom
Formation energy
-0.5207
eV/atom
Corrected total energy
-85.1978
eV
Raw total energy
-85.1978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0740
eV
DOS at Fermi level
4.0780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1184_spg11

Decomposition

Hf4H15 HfHPt HfH2

Computed at

2024-02-27 16:18:17.318973

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: agm006434633).

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 agm006434633
data_agm006434633
_cell_length_a     4.39390
_cell_length_b     4.75254
_cell_length_c     6.88738
_cell_angle_alpha  69.90177
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.06552
_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 0.25000 0.40472 0.70966 1.00000
  Hf2 Hf 0.75000 0.59528 0.29034 1.00000
  Hf3 Hf 0.75000 0.88502 0.70980 1.00000
  Hf4 Hf 0.25000 0.11498 0.29020 1.00000
  H1 H 0.49995 0.75599 0.48836 1.00000
  H2 H 0.25000 0.56356 0.26339 1.00000
  H3 H 0.75000 0.43644 0.73661 1.00000
  H4 H 0.00005 0.75599 0.48836 1.00000
  H5 H 0.75000 0.17267 0.26359 1.00000
  H6 H 0.99995 0.24401 0.51164 1.00000
  H7 H 0.50005 0.24401 0.51164 1.00000
  H8 H 0.25000 0.82733 0.73641 1.00000
  Pt1 Pt 0.25000 0.81031 0.99989 1.00000
  Pt2 Pt 0.75000 0.18969 0.00011 1.00000
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