Navigation

HEAS Data Platform · Materials Science Database

HfZr6Pa

Alexandria ALEX

Alex-ID: agm003776271 · Space group: R-3m (#166)

Basic Information

Formula
HfZr6Pa
Alex-ID
agm003776271
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
187.25
ų
Cell a
6.2714
Å
Cell b
6.2714
Å
Cell c
6.2714
Å
α angle
109.84
°
β angle
109.84
°
γ angle
109.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZr6Pa
Hf
1.00 · 12.5%
Zr
6.00 · 75.0%
Pa
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2258
eV/atom
Formation energy
0.2182
eV/atom
Corrected total energy
-68.9953
eV
Raw total energy
-68.9953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2558
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC6_198_spg166

Decomposition

HfZr2 Zr Pa

Computed at

2022-04-20 08:03:10.522727

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: agm003776271).

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 agm003776271
data_agm003776271
_cell_length_a     6.27142
_cell_length_b     6.27142
_cell_length_c     6.27142
_cell_angle_alpha  109.83817
_cell_angle_beta   109.83817
_cell_angle_gamma  109.83817
_cell_volume       187.25449
_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 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.25041 0.75471 0.25041 1.00000
  Zr2 Zr 0.25041 0.25041 0.75471 1.00000
  Zr3 Zr 0.74959 0.24529 0.74959 1.00000
  Zr4 Zr 0.24529 0.74959 0.74959 1.00000
  Zr5 Zr 0.74959 0.74959 0.24529 1.00000
  Zr6 Zr 0.75471 0.25041 0.25041 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
Get direct link