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Hf5BiPd

Alexandria ALEX

Alex-ID: agm003760897 · Space group: C2/c (#15)

Basic Information

Formula
Hf5BiPd
Alex-ID
agm003760897
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
328.66
ų
Cell a
6.0131
Å
Cell b
6.0131
Å
Cell c
10.6230
Å
α angle
68.21
°
β angle
68.21
°
γ angle
75.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5BiPd
Hf
10.00 · 71.4%
Bi
2.00 · 14.3%
Pd
2.00 · 14.3%

Energy & Stability

Energy above hull
0.3660
eV/atom
Formation energy
0.0724
eV/atom
Corrected total energy
-116.6686
eV
Raw total energy
-116.6686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
14.0306
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC5_379_spg15

Decomposition

Hf2Bi Hf2Pd Hf

Computed at

2022-04-19 19:26:53.127868

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: agm003760897).

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 agm003760897
data_agm003760897
_cell_length_a     6.01305
_cell_length_b     6.01305
_cell_length_c     10.62297
_cell_angle_alpha  68.20833
_cell_angle_beta   68.20833
_cell_angle_gamma  75.90709
_cell_volume       328.66196
_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 0.56113 0.85050 0.26502 1.00000
  Hf2 Hf 0.24277 0.49602 0.50094 1.00000
  Hf3 Hf 0.85050 0.56113 0.76502 1.00000
  Hf4 Hf 0.06875 0.93125 0.25000 1.00000
  Hf5 Hf 0.50398 0.75723 0.99906 1.00000
  Hf6 Hf 0.49602 0.24277 0.00094 1.00000
  Hf7 Hf 0.93125 0.06875 0.75000 1.00000
  Hf8 Hf 0.14950 0.43887 0.23498 1.00000
  Hf9 Hf 0.75723 0.50398 0.49906 1.00000
  Hf10 Hf 0.43887 0.14950 0.73498 1.00000
  Bi1 Bi 0.66079 0.33921 0.25000 1.00000
  Bi2 Bi 0.33921 0.66079 0.75000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
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