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HfZrPa2

Alexandria ALEX

Alex-ID: agm005706164 · Space group: P2_1/m (#11)

Basic Information

Formula
HfZrPa2
Alex-ID
agm005706164
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
192.87
ų
Cell a
3.2046
Å
Cell b
5.8236
Å
Cell c
10.5997
Å
α angle
77.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZrPa2
Hf
2.00 · 25.0%
Zr
2.00 · 25.0%
Pa
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
0.0531
eV/atom
Corrected total energy
-74.5732
eV
Raw total energy
-74.5732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
10.5842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3958_spg2

Decomposition

HfZr2 Hf Pa

Computed at

2023-07-13 19:12:13.590629

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: agm005706164).

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 agm005706164
data_agm005706164
_cell_length_a     3.20461
_cell_length_b     5.82364
_cell_length_c     10.59974
_cell_angle_alpha  77.16091
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       192.87195
_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 0.25000 0.35745 0.62170 1.00000
  Hf2 Hf 0.75000 0.64255 0.37830 1.00000
  Zr1 Zr 0.75000 0.85197 0.62460 1.00000
  Zr2 Zr 0.25000 0.14803 0.37540 1.00000
  Pa1 Pa 0.75000 0.43137 0.87491 1.00000
  Pa2 Pa 0.25000 0.56863 0.12509 1.00000
  Pa3 Pa 0.25000 0.93424 0.87513 1.00000
  Pa4 Pa 0.75000 0.06576 0.12487 1.00000
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