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HfZr2Pa

Alexandria ALEX

Alex-ID: agm005696916 · Space group: P2/c (#13)

Basic Information

Formula
HfZr2Pa
Alex-ID
agm005696916
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
377.64
ų
Cell a
6.2278
Å
Cell b
5.7347
Å
Cell c
12.1897
Å
α angle
60.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZr2Pa
Hf
4.00 · 25.0%
Zr
8.00 · 50.0%
Pa
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0983
eV/atom
Formation energy
0.0831
eV/atom
Corrected total energy
-144.8633
eV
Raw total energy
-144.8633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
23.7690
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7712_spg14

Decomposition

HfZr2 Pa

Computed at

2023-07-15 14:25:55.041219

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: agm005696916).

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 agm005696916
data_agm005696916
_cell_length_a     6.22780
_cell_length_b     5.73473
_cell_length_c     12.18974
_cell_angle_alpha  60.16243
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.64287
_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 0.12511 0.76037 0.62226 1.00000
  Hf2 Hf 0.87489 0.23963 0.37774 1.00000
  Hf3 Hf 0.12511 0.23963 0.87774 1.00000
  Hf4 Hf 0.87489 0.76037 0.12226 1.00000
  Zr1 Zr 0.62826 0.23774 0.88134 1.00000
  Zr2 Zr 0.37174 0.76226 0.11866 1.00000
  Zr3 Zr 0.62826 0.76226 0.61866 1.00000
  Zr4 Zr 0.37174 0.23774 0.38134 1.00000
  Zr5 Zr 0.62491 0.27379 0.12931 1.00000
  Zr6 Zr 0.37509 0.72621 0.87069 1.00000
  Zr7 Zr 0.62491 0.72621 0.37069 1.00000
  Zr8 Zr 0.37509 0.27379 0.62931 1.00000
  Pa1 Pa 0.12801 0.75506 0.36581 1.00000
  Pa2 Pa 0.87199 0.24494 0.63419 1.00000
  Pa3 Pa 0.12801 0.24494 0.13419 1.00000
  Pa4 Pa 0.87199 0.75506 0.86581 1.00000
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