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HfP2Pb

Alexandria ALEX

Alex-ID: agm002877611 · Space group: I-42d (#122)

Basic Information

Formula
HfP2Pb
Alex-ID
agm002877611
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
236.67
ų
Cell a
6.2856
Å
Cell b
6.2856
Å
Cell c
7.4592
Å
α angle
65.08
°
β angle
65.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfP2Pb
Pb
2.00 · 25.0%
P
4.00 · 50.0%
Hf
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4361
eV/atom
Formation energy
-0.2598
eV/atom
Corrected total energy
-51.0417
eV
Raw total energy
-51.0417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4690
eV
DOS at Fermi level
0.9273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

HfP2 Pb

Computed at

2016-03-18 21:35:53

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: agm002877611).

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 agm002877611
data_agm002877611
_cell_length_a     6.28559
_cell_length_b     6.28559
_cell_length_c     7.45918
_cell_angle_alpha  65.08126
_cell_angle_beta   65.08126
_cell_angle_gamma  90.00000
_cell_volume       236.67260
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.75000 0.25000 0.50000 1.00000
  P1 P 0.57374 0.12500 0.25000 1.00000
  P2 P 0.17626 0.62500 0.25000 1.00000
  P3 P 0.37500 0.42626 0.75000 1.00000
  P4 P 0.87500 0.82374 0.75000 1.00000
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  Hf2 Hf 0.25000 0.75000 0.50000 1.00000
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