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Pa3Ni2Rh3

Alexandria ALEX

Alex-ID: agm084100882 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Pa3Ni2Rh3
Alex-ID
agm084100882
Elements
3
Sites
8
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
147.05
ų
Cell a
6.8317
Å
Cell b
6.8317
Å
Cell c
3.6380
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Ni2Rh3
Pa
3.00 · 37.5%
Ni
2.00 · 25.0%
Rh
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7063
eV/atom
Corrected total energy
-67.7688
eV
Raw total energy
-67.7688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1693
eV
DOS at Fermi level
7.4595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_165_spg189

Decomposition

Pa3Ni2Rh3

Computed at

2025-02-25 03:50:35

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: agm084100882).

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 agm084100882
data_agm084100882
_cell_length_a     6.83174
_cell_length_b     6.83174
_cell_length_c     3.63803
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       147.04817
_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 0.00000 0.64138 0.00000 1.00000
  Pa2 Pa 0.64138 0.00000 0.00000 1.00000
  Pa3 Pa 0.35862 0.35862 0.00000 1.00000
  Ni1 Ni 0.33333 0.66667 0.50000 1.00000
  Ni2 Ni 0.66667 0.33333 0.50000 1.00000
  Rh1 Rh 0.00000 0.23634 0.50000 1.00000
  Rh2 Rh 0.23634 0.00000 0.50000 1.00000
  Rh3 Rh 0.76366 0.76366 0.50000 1.00000
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