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HfPaBi

Alexandria ALEX

Alex-ID: agm005667371 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
HfPaBi
Alex-ID
agm005667371
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
154.75
ų
Cell a
3.2453
Å
Cell b
3.2453
Å
Cell c
14.6932
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfPaBi
Hf
2.00 · 33.3%
Pa
2.00 · 33.3%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1969
eV/atom
Formation energy
0.0394
eV/atom
Corrected total energy
-46.4296
eV
Raw total energy
-46.4296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
8.7822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1472_spg129

Decomposition

HfPa3Bi5 Pa7Bi Hf2Bi

Computed at

2023-06-17 13:33:27.570828

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: agm005667371).

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 agm005667371
data_agm005667371
_cell_length_a     3.24528
_cell_length_b     3.24530
_cell_length_c     14.69318
_cell_angle_alpha  89.99905
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99874
_cell_volume       154.74712
_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 0.72080 0.69230 0.32962 1.00000
  Hf2 Hf 0.22080 0.19231 0.18665 1.00000
  Pa1 Pa 0.71961 0.68545 0.67641 1.00000
  Pa2 Pa 0.21961 0.18542 0.83988 1.00000
  Bi1 Bi 0.72041 0.69032 0.02323 1.00000
  Bi2 Bi 0.22041 0.19035 0.49307 1.00000
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