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Pa2FeNi2

Alexandria ALEX

Alex-ID: agm014698218 · Space group: Immm (#71)

Basic Information

Formula
Pa2FeNi2
Alex-ID
agm014698218
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
85.63
ų
Cell a
5.2115
Å
Cell b
5.2115
Å
Cell c
5.2115
Å
α angle
139.36
°
β angle
103.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2FeNi2
Pa
2.00 · 40.0%
Fe
1.00 · 20.0%
Ni
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-0.3150
eV/atom
Corrected total energy
-40.6030
eV
Raw total energy
-40.6030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
4.9674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_352_spg71

Decomposition

PaNi2 PaFe

Computed at

2025-04-15 17:39:58

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: agm014698218).

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 agm014698218
data_agm014698218
_cell_length_a     5.21146
_cell_length_b     5.21146
_cell_length_c     5.21146
_cell_angle_alpha  139.36414
_cell_angle_beta   103.95324
_cell_angle_gamma  90.00035
_cell_volume       85.62613
_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
  Pa1 Pa 0.24163 0.24163 0.00000 1.00000
  Pa2 Pa 0.75837 0.75837 0.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.80791 0.50000 0.30791 1.00000
  Ni2 Ni 0.19209 0.50000 0.69209 1.00000
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