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PrFe3Ni2

Alexandria ALEX

Alex-ID: agm034282972 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
PrFe3Ni2
Alex-ID
agm034282972
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
89.55
ų
Cell a
5.0685
Å
Cell b
5.0685
Å
Cell c
3.9594
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrFe3Ni2
Pr
1.00 · 16.7%
Fe
3.00 · 50.0%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0731
eV/atom
Formation energy
-0.0763
eV/atom
Corrected total energy
-42.1977
eV
Raw total energy
-42.1977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
3.9925
Total magnetisation
8.0573
μB

Additional Information

Prototype ID

AB2C3_489_spg12

Decomposition

Pr2Ni7 Pr3Ni4 Fe

Computed at

2024-09-13 13:57:48.851370

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: agm034282972).

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 agm034282972
data_agm034282972
_cell_length_a     5.06851
_cell_length_b     5.06851
_cell_length_c     3.95938
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.31492
_cell_volume       89.54597
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.65916 0.34084 0.00000 1.00000
  Fe2 Fe 0.34084 0.65916 0.00000 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
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