Navigation

HEAS Data Platform · Materials Science Database

Pa3Ni7Ru2

Alexandria ALEX

Alex-ID: agm024289180 · Space group: R-3m (#166)

Basic Information

Formula
Pa3Ni7Ru2
Alex-ID
agm024289180
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
178.07
ų
Cell a
8.9814
Å
Cell b
8.9814
Å
Cell c
8.9814
Å
α angle
31.74
°
β angle
31.74
°
γ angle
31.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Ni7Ru2
Pa
3.00 · 25.0%
Ni
7.00 · 58.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1118
eV/atom
Formation energy
-0.3770
eV/atom
Corrected total energy
-92.0590
eV
Raw total energy
-92.0590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Pa2Ni7 PaNi2Ru PaRu

Computed at

2025-05-17 06:45:32

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: agm024289180).

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 agm024289180
data_agm024289180
_cell_length_a     8.98136
_cell_length_b     8.98136
_cell_length_c     8.98136
_cell_angle_alpha  31.74016
_cell_angle_beta   31.74016
_cell_angle_gamma  31.74016
_cell_volume       178.06877
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.13896 0.13896 0.13896 1.00000
  Pa3 Pa 0.86104 0.86104 0.86104 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.08501 0.58699 0.58699 1.00000
  Ni3 Ni 0.58699 0.58699 0.08501 1.00000
  Ni4 Ni 0.58699 0.08501 0.58699 1.00000
  Ni5 Ni 0.91499 0.41301 0.41301 1.00000
  Ni6 Ni 0.41301 0.91499 0.41301 1.00000
  Ni7 Ni 0.41301 0.41301 0.91499 1.00000
  Ru1 Ru 0.33221 0.33221 0.33221 1.00000
  Ru2 Ru 0.66779 0.66779 0.66779 1.00000
Get direct link