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HEAS Data Platform · Materials Science Database

Pm8Ni5Rh

Alexandria ALEX

Alex-ID: agm006104902 · Space group: I-4 (#82)

Basic Information

Formula
Pm8Ni5Rh
Alex-ID
agm006104902
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
333.19
ų
Cell a
7.5643
Å
Cell b
7.5643
Å
Cell c
7.5643
Å
α angle
109.41
°
β angle
109.58
°
γ angle
109.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Ni5Rh
Pm
8.00 · 57.1%
Ni
5.00 · 35.7%
Rh
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0794
eV/atom
Formation energy
-0.2978
eV/atom
Corrected total energy
-78.4451
eV
Raw total energy
-78.4451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Pm3Rh PmNi

Computed at

2023-08-11 05:34:31.094868

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: agm006104902).

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 agm006104902
data_agm006104902
_cell_length_a     7.56432
_cell_length_b     7.56432
_cell_length_c     7.56432
_cell_angle_alpha  109.41438
_cell_angle_beta   109.58497
_cell_angle_gamma  109.41437
_cell_volume       333.18553
_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 0.12422 0.75122 0.98911 1.00000
  Pm2 Pm 0.01090 0.13512 0.76211 1.00000
  Pm3 Pm 0.74047 0.25145 0.37790 1.00000
  Pm4 Pm 0.62210 0.36257 0.87355 1.00000
  Pm5 Pm 0.51097 0.63743 0.25953 1.00000
  Pm6 Pm 0.62700 0.86488 0.87578 1.00000
  Pm7 Pm 0.23789 0.24878 0.37300 1.00000
  Pm8 Pm 0.12645 0.74855 0.48903 1.00000
  Ni1 Ni 0.99789 0.37502 0.12553 1.00000
  Ni2 Ni 0.87447 0.87236 0.24949 1.00000
  Ni3 Ni 0.75051 0.62498 0.62287 1.00000
  Ni4 Ni 0.50000 0.00000 0.50000 1.00000
  Ni5 Ni 0.37713 0.12764 0.00211 1.00000
  Rh1 Rh 0.25000 0.50000 0.75000 1.00000
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