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Hf5H4Pb

Alexandria ALEX

Alex-ID: agm073029933 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Hf5H4Pb
Alex-ID
agm073029933
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
145.29
ų
Cell a
3.1831
Å
Cell b
3.1831
Å
Cell c
14.3394
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5H4Pb
Hf
5.00 · 50.0%
H
4.00 · 40.0%
Pb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1110
eV/atom
Formation energy
-0.2676
eV/atom
Corrected total energy
-69.1103
eV
Raw total energy
-69.1103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
4.7537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_1263_spg123

Decomposition

HfH Pb Hf2Pb

Computed at

2024-10-28 23:13:11

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: agm073029933).

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 agm073029933
data_agm073029933
_cell_length_a     3.18312
_cell_length_b     3.18312
_cell_length_c     14.33942
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       145.29034
_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 0.15808 1.00000
  Hf2 Hf 0.00000 0.00000 0.84192 1.00000
  Hf3 Hf 0.50000 0.50000 0.34586 1.00000
  Hf4 Hf 0.50000 0.50000 0.65414 1.00000
  Hf5 Hf 0.00000 0.00000 0.50000 1.00000
  H1 H 0.00000 0.50000 0.24723 1.00000
  H2 H 0.00000 0.50000 0.75277 1.00000
  H3 H 0.50000 0.00000 0.24723 1.00000
  H4 H 0.50000 0.00000 0.75277 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
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