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Pm8Ni3Ru4

Alexandria ALEX

Alex-ID: agm008458058 · Space group: C2/m (#12)

Basic Information

Formula
Pm8Ni3Ru4
Alex-ID
agm008458058
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.12
ų
Cell a
8.0428
Å
Cell b
8.0428
Å
Cell c
7.8955
Å
α angle
60.87
°
β angle
60.87
°
γ angle
90.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Ni3Ru4
Pm
8.00 · 53.3%
Ni
3.00 · 20.0%
Ru
4.00 · 26.7%

Energy & Stability

Energy above hull
0.2631
eV/atom
Formation energy
-0.0155
eV/atom
Corrected total energy
-92.6924
eV
Raw total energy
-92.6924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
9.1948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

PmNi Pm5Ru2 Pm2NiRu3

Computed at

2024-05-30 10:50:18.820141

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: agm008458058).

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 agm008458058
data_agm008458058
_cell_length_a     8.04281
_cell_length_b     8.04281
_cell_length_c     7.89555
_cell_angle_alpha  60.87426
_cell_angle_beta   60.87426
_cell_angle_gamma  90.45963
_cell_volume       369.12095
_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 0.24569 0.24569 0.51461 1.00000
  Pm2 Pm 0.75386 0.24614 0.00000 1.00000
  Pm3 Pm 0.75016 0.75016 0.00008 1.00000
  Pm4 Pm 0.24984 0.75016 0.50000 1.00000
  Pm5 Pm 0.75016 0.24984 0.50000 1.00000
  Pm6 Pm 0.24984 0.24984 0.99992 1.00000
  Pm7 Pm 0.24614 0.75386 0.00000 1.00000
  Pm8 Pm 0.75431 0.75431 0.48539 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.50000 0.00000 1.00000
  Ru3 Ru 0.00000 0.00000 0.00000 1.00000
  Ru4 Ru 0.50000 0.00000 0.00000 1.00000
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