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PrHoNi

Alexandria ALEX

Alex-ID: agm005686001 · Space group: C2/m (#12)

Basic Information

Formula
PrHoNi
Alex-ID
agm005686001
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.10
ų
Cell a
3.7417
Å
Cell b
7.0376
Å
Cell c
6.3663
Å
α angle
103.93
°
β angle
107.05
°
γ angle
74.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHoNi
Pr
2.00 · 33.3%
Ho
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
-0.2370
eV/atom
Corrected total energy
-31.7146
eV
Raw total energy
-31.7146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
6.2913
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7727_spg2

Decomposition

HoNi Pr

Computed at

2023-06-18 00:33:38.191714

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: agm005686001).

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 agm005686001
data_agm005686001
_cell_length_a     3.74172
_cell_length_b     7.03763
_cell_length_c     6.36634
_cell_angle_alpha  103.92601
_cell_angle_beta   107.05302
_cell_angle_gamma  74.61467
_cell_volume       152.09836
_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 0.07516 0.52679 0.07263 1.00000
  Pr2 Pr 0.74066 0.68776 0.56483 1.00000
  Ho1 Ho 0.49132 0.22152 0.60004 1.00000
  Ho2 Ho 0.32443 0.99302 0.03737 1.00000
  Ni1 Ni 0.78629 0.27266 0.24101 1.00000
  Ni2 Ni 0.02941 0.94196 0.39624 1.00000
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