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Hf4H2Pb3

Alexandria ALEX

Alex-ID: agm003340933 · Space group: C2/c (#15)

Basic Information

Formula
Hf4H2Pb3
Alex-ID
agm003340933
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
339.00
ų
Cell a
5.9642
Å
Cell b
7.9561
Å
Cell c
7.9561
Å
α angle
68.42
°
β angle
77.59
°
γ angle
77.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4H2Pb3
Hf
8.00 · 44.4%
H
4.00 · 22.2%
Pb
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1233
eV/atom
Formation energy
-0.0995
eV/atom
Corrected total energy
-116.6276
eV
Raw total energy
-116.6276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0277
eV
DOS at Fermi level
7.2529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_317_spg15

Decomposition

HfH Pb Hf2Pb

Computed at

2022-01-27 05:27:36.429579

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: agm003340933).

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 agm003340933
data_agm003340933
_cell_length_a     5.96417
_cell_length_b     7.95605
_cell_length_c     7.95605
_cell_angle_alpha  68.42094
_cell_angle_beta   77.58834
_cell_angle_gamma  77.58834
_cell_volume       339.00001
_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 0.43175 0.87445 0.36996 1.00000
  Hf2 Hf 0.06825 0.63004 0.12555 1.00000
  Hf3 Hf 0.56825 0.12555 0.63004 1.00000
  Hf4 Hf 0.93175 0.36996 0.87445 1.00000
  Hf5 Hf 0.08402 0.22115 0.37128 1.00000
  Hf6 Hf 0.41598 0.62872 0.77885 1.00000
  Hf7 Hf 0.91598 0.77885 0.62872 1.00000
  Hf8 Hf 0.58402 0.37128 0.22115 1.00000
  H1 H 0.43214 0.13078 0.40671 1.00000
  H2 H 0.06786 0.59329 0.86922 1.00000
  H3 H 0.56786 0.86922 0.59329 1.00000
  H4 H 0.93214 0.40671 0.13078 1.00000
  Pb1 Pb 0.92857 0.99095 0.21139 1.00000
  Pb2 Pb 0.57143 0.78861 0.00905 1.00000
  Pb3 Pb 0.07143 0.00905 0.78861 1.00000
  Pb4 Pb 0.42857 0.21139 0.99095 1.00000
  Pb5 Pb 0.25000 0.49673 0.50327 1.00000
  Pb6 Pb 0.75000 0.50327 0.49673 1.00000
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