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Pr8HfNi4

Alexandria ALEX

Alex-ID: agm097315441 · Space group: Pm (#6)

Basic Information

Formula
Pr8HfNi4
Alex-ID
agm097315441
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
346.77
ų
Cell a
3.7287
Å
Cell b
10.4712
Å
Cell c
9.9291
Å
α angle
63.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8HfNi4
Pr
8.00 · 61.5%
Hf
1.00 · 7.7%
Ni
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0948
eV/atom
Formation energy
-0.1243
eV/atom
Corrected total energy
-72.9770
eV
Raw total energy
-72.9770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
15.8708
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_785_spg1

Decomposition

HfNi Pr3Ni PrNi

Computed at

2025-06-17 08:39:26

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: agm097315441).

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 agm097315441
data_agm097315441
_cell_length_a     3.72872
_cell_length_b     10.47124
_cell_length_c     9.92910
_cell_angle_alpha  63.44293
_cell_angle_beta   90.00134
_cell_angle_gamma  90.00276
_cell_volume       346.77080
_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
  Pr1 Pr 0.23085 0.08168 0.29044 1.00000
  Pr2 Pr 0.73074 0.69727 0.99554 1.00000
  Pr3 Pr 0.23061 0.67428 0.67794 1.00000
  Pr4 Pr 0.23104 0.28377 0.71709 1.00000
  Pr5 Pr 0.23059 0.71840 0.30030 1.00000
  Pr6 Pr 0.73096 0.37815 0.36225 1.00000
  Pr7 Pr 0.73100 0.36043 0.97640 1.00000
  Pr8 Pr 0.73110 0.00683 0.64654 1.00000
  Hf1 Hf 0.73074 0.01225 0.02534 1.00000
  Ni1 Ni 0.23078 0.93622 0.90048 1.00000
  Ni2 Ni 0.23082 0.46259 0.12423 1.00000
  Ni3 Ni 0.73039 0.54467 0.55689 1.00000
  Ni4 Ni 0.73038 0.84345 0.42656 1.00000
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