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HEAS Data Platform · Materials Science Database

Pm6NiRh2

Alexandria ALEX

Alex-ID: agm003489641 · Space group: Immm (#71)

Basic Information

Formula
Pm6NiRh2
Alex-ID
agm003489641
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
476.12
ų
Cell a
8.5244
Å
Cell b
8.5244
Å
Cell c
8.5244
Å
α angle
106.90
°
β angle
110.81
°
γ angle
110.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6NiRh2
Pm
12.00 · 66.7%
Ni
2.00 · 11.1%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0827
eV/atom
Formation energy
-0.3864
eV/atom
Corrected total energy
-104.9359
eV
Raw total energy
-104.9359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
15.7000
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Pm5Rh2 PmNi

Computed at

2022-03-10 08:57:26.980893

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: agm003489641).

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 agm003489641
data_agm003489641
_cell_length_a     8.52441
_cell_length_b     8.52441
_cell_length_c     8.52441
_cell_angle_alpha  106.90351
_cell_angle_beta   110.81039
_cell_angle_gamma  110.72988
_cell_volume       476.12465
_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
  Pm1 Pm 0.56088 0.73343 0.82745 1.00000
  Pm2 Pm 0.43912 0.26657 0.17255 1.00000
  Pm3 Pm 0.09402 0.26657 0.82745 1.00000
  Pm4 Pm 0.90598 0.73343 0.17255 1.00000
  Pm5 Pm 0.81600 0.74777 0.56377 1.00000
  Pm6 Pm 0.18400 0.25223 0.43623 1.00000
  Pm7 Pm 0.18400 0.74777 0.93177 1.00000
  Pm8 Pm 0.81600 0.25223 0.06823 1.00000
  Pm9 Pm 0.68970 0.35968 0.66999 1.00000
  Pm10 Pm 0.31030 0.64032 0.33001 1.00000
  Pm11 Pm 0.31030 0.98029 0.66999 1.00000
  Pm12 Pm 0.68970 0.01971 0.33001 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.37102 0.87102 1.00000
  Rh2 Rh 0.50000 0.62898 0.12898 1.00000
  Rh3 Rh 0.67422 0.00000 0.67422 1.00000
  Rh4 Rh 0.32578 1.00000 0.32578 1.00000
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