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Pa2Ni2Rh

Alexandria ALEX

Alex-ID: agm013557091 · Space group: Immm (#71)

Basic Information

Formula
Pa2Ni2Rh
Alex-ID
agm013557091
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
90.15
ų
Cell a
5.2945
Å
Cell b
5.2945
Å
Cell c
5.2945
Å
α angle
138.58
°
β angle
106.96
°
γ angle
87.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Ni2Rh
Pa
2.00 · 40.0%
Ni
2.00 · 40.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-0.5568
eV/atom
Corrected total energy
-40.7006
eV
Raw total energy
-40.7006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_700_spg1

Decomposition

Pa3Ni2Rh3 Pa2(NiRh)3 PaNi

Computed at

2025-02-07 10:59:59

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: agm013557091).

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 agm013557091
data_agm013557091
_cell_length_a     5.29447
_cell_length_b     5.29447
_cell_length_c     5.29447
_cell_angle_alpha  138.58479
_cell_angle_beta   106.96100
_cell_angle_gamma  87.61259
_cell_volume       90.15162
_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 0.22711 0.22711 0.00000 1.00000
  Pa2 Pa 0.77289 0.77289 0.00000 1.00000
  Ni1 Ni 0.80627 0.50000 0.30627 1.00000
  Ni2 Ni 0.19373 0.50000 0.69373 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
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