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Ni5P2Rh

Alexandria ALEX

Alex-ID: agm005944585 · Space group: Immm (#71)

Basic Information

Formula
Ni5P2Rh
Alex-ID
agm005944585
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
93.85
ų
Cell a
3.4820
Å
Cell b
5.5149
Å
Cell c
5.5149
Å
α angle
75.00
°
β angle
71.60
°
γ angle
71.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5P2Rh
Ni
5.00 · 62.5%
P
2.00 · 25.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1093
eV/atom
Formation energy
-0.3614
eV/atom
Corrected total energy
-49.9818
eV
Raw total energy
-49.9818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_54_spg71

Decomposition

Ni3P PRh2 Ni

Computed at

2023-09-03 15:29:54

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: agm005944585).

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 agm005944585
data_agm005944585
_cell_length_a     3.48203
_cell_length_b     5.51493
_cell_length_c     5.51493
_cell_angle_alpha  74.99618
_cell_angle_beta   71.59813
_cell_angle_gamma  71.59813
_cell_volume       93.84743
_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
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.34585 0.46661 0.84170 1.00000
  Ni3 Ni 0.65415 0.53339 0.15830 1.00000
  Ni4 Ni 0.65415 0.15830 0.53339 1.00000
  Ni5 Ni 0.34585 0.84170 0.46661 1.00000
  P1 P 0.27330 0.22666 0.22666 1.00000
  P2 P 0.72670 0.77334 0.77334 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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