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HfPa3Bi5

Alexandria ALEX

Alex-ID: agm050899559 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
HfPa3Bi5
Alex-ID
agm050899559
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
502.99
ų
Cell a
9.5407
Å
Cell b
9.5407
Å
Cell c
6.3806
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfPa3Bi5
Hf
2.00 · 11.1%
Pa
6.00 · 33.3%
Bi
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2072
eV/atom
Corrected total energy
-119.4375
eV
Raw total energy
-119.4375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.1345
Total magnetisation
8.8717
μB

Additional Information

Prototype ID

AB3C5_127_spg193

Decomposition

HfPa3Bi5

Computed at

2024-08-26 02:27:53.762961

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: agm050899559).

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 agm050899559
data_agm050899559
_cell_length_a     9.54074
_cell_length_b     9.54074
_cell_length_c     6.38064
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       502.98986
_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 0.00000 1.00000
  Hf2 Hf 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.38666 0.00000 0.25000 1.00000
  Pa2 Pa 0.00000 0.38666 0.25000 1.00000
  Pa3 Pa 0.61334 0.61334 0.25000 1.00000
  Pa4 Pa 0.61334 0.00000 0.75000 1.00000
  Pa5 Pa 0.00000 0.61334 0.75000 1.00000
  Pa6 Pa 0.38666 0.38666 0.75000 1.00000
  Bi1 Bi 0.66667 0.33333 0.00000 1.00000
  Bi2 Bi 0.33333 0.66667 0.50000 1.00000
  Bi3 Bi 0.33333 0.66667 0.00000 1.00000
  Bi4 Bi 0.66667 0.33333 0.50000 1.00000
  Bi5 Bi 0.72959 0.00000 0.25000 1.00000
  Bi6 Bi 0.00000 0.72959 0.25000 1.00000
  Bi7 Bi 0.27041 0.27041 0.25000 1.00000
  Bi8 Bi 0.27041 0.00000 0.75000 1.00000
  Bi9 Bi 0.00000 0.27041 0.75000 1.00000
  Bi10 Bi 0.72959 0.72959 0.75000 1.00000
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