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HfPaNi2

Alexandria ALEX

Alex-ID: agm005771871 · Space group: P2_1/m (#11)

Basic Information

Formula
HfPaNi2
Alex-ID
agm005771871
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
139.02
ų
Cell a
4.2428
Å
Cell b
5.3257
Å
Cell c
6.7382
Å
α angle
114.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfPaNi2
Hf
2.00 · 25.0%
Pa
2.00 · 25.0%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.4170
eV/atom
Corrected total energy
-65.3758
eV
Raw total energy
-65.3758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_141_spg11

Decomposition

PaNi HfNi

Computed at

2023-07-12 09:25:38.020989

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: agm005771871).

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 agm005771871
data_agm005771871
_cell_length_a     4.24285
_cell_length_b     5.32569
_cell_length_c     6.73824
_cell_angle_alpha  114.07161
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       139.01716
_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 0.75000 0.77148 0.33320 1.00000
  Hf2 Hf 0.25000 0.22852 0.66680 1.00000
  Pa1 Pa 0.25000 0.17947 0.16091 1.00000
  Pa2 Pa 0.75000 0.82053 0.83909 1.00000
  Ni1 Ni 0.25000 0.64005 0.07560 1.00000
  Ni2 Ni 0.75000 0.35995 0.92440 1.00000
  Ni3 Ni 0.75000 0.34108 0.47495 1.00000
  Ni4 Ni 0.25000 0.65892 0.52505 1.00000
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