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PmNiRu

Alexandria ALEX

Alex-ID: agm005691201 · Space group: Imma (#74)

Basic Information

Formula
PmNiRu
Alex-ID
agm005691201
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
104.50
ų
Cell a
5.1425
Å
Cell b
5.3307
Å
Cell c
5.3307
Å
α angle
59.28
°
β angle
61.16
°
γ angle
61.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNiRu
Pm
2.00 · 33.3%
Ni
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2826
eV/atom
Corrected total energy
-41.3160
eV
Raw total energy
-41.3160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0849
eV
DOS at Fermi level
5.3362
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

PmNiRu

Computed at

2023-06-17 22:50:14.716099

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: agm005691201).

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 agm005691201
data_agm005691201
_cell_length_a     5.14249
_cell_length_b     5.33069
_cell_length_c     5.33069
_cell_angle_alpha  59.27885
_cell_angle_beta   61.16113
_cell_angle_gamma  61.16113
_cell_volume       104.50256
_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 0.87818 0.37182 0.37182 1.00000
  Pm2 Pm 0.12182 0.62818 0.62818 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.00000 1.00000
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