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Pr8NiRh2

Alexandria ALEX

Alex-ID: agm006019934 · Space group: Cm (#8)

Basic Information

Formula
Pr8NiRh2
Alex-ID
agm006019934
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
334.36
ų
Cell a
6.5615
Å
Cell b
7.5834
Å
Cell c
7.5834
Å
α angle
108.71
°
β angle
101.88
°
γ angle
101.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8NiRh2
Pr
8.00 · 72.7%
Ni
1.00 · 9.1%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1225
eV/atom
Formation energy
-0.2221
eV/atom
Corrected total energy
-61.2015
eV
Raw total energy
-61.2015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
10.1847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1400_spg5

Decomposition

Pr3Rh Pr3Ni PrNi

Computed at

2023-09-28 02:52:00

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: agm006019934).

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 agm006019934
data_agm006019934
_cell_length_a     6.56148
_cell_length_b     7.58340
_cell_length_c     7.58340
_cell_angle_alpha  108.70764
_cell_angle_beta   101.87969
_cell_angle_gamma  101.87969
_cell_volume       334.36142
_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 0.60684 0.35589 0.08326 1.00000
  Pr2 Pr 0.60684 0.08326 0.35589 1.00000
  Pr3 Pr 0.18901 0.36399 0.36399 1.00000
  Pr4 Pr 0.97174 0.18021 0.81904 1.00000
  Pr5 Pr 0.97174 0.81904 0.18021 1.00000
  Pr6 Pr 0.77924 0.63968 0.63968 1.00000
  Pr7 Pr 0.33875 0.92271 0.64707 1.00000
  Pr8 Pr 0.33875 0.64707 0.92271 1.00000
  Ni1 Ni 0.22399 0.01220 0.01220 1.00000
  Rh1 Rh 0.48638 0.68946 0.32041 1.00000
  Rh2 Rh 0.48638 0.32041 0.68946 1.00000
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