Navigation

HEAS Data Platform · Materials Science Database

PRu5

Alexandria ALEX

Alex-ID: agm010179609 · Space group: C2/m (#12)

Basic Information

Formula
PRu5
Alex-ID
agm010179609
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.82
ų
Cell a
5.0075
Å
Cell b
5.0075
Å
Cell c
7.7667
Å
α angle
79.98
°
β angle
79.98
°
γ angle
116.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PRu5
P
2.00 · 16.7%
Ru
10.00 · 83.3%

Energy & Stability

Energy above hull
0.1250
eV/atom
Formation energy
-0.0815
eV/atom
Corrected total energy
-104.5565
eV
Raw total energy
-104.5565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0402
eV
DOS at Fermi level
12.0189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_187_spg2

Decomposition

P2Ru3 Ru

Computed at

2024-03-07 13:41:01.926156

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: agm010179609).

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 agm010179609
data_agm010179609
_cell_length_a     5.00750
_cell_length_b     5.00750
_cell_length_c     7.76665
_cell_angle_alpha  79.97658
_cell_angle_beta   79.97658
_cell_angle_gamma  116.88378
_cell_volume       163.81515
_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
  P1 P 0.27476 0.27476 0.34329 1.00000
  P2 P 0.72524 0.72524 0.65671 1.00000
  Ru1 Ru 0.66994 0.21922 0.17704 1.00000
  Ru2 Ru 0.78078 0.33006 0.82296 1.00000
  Ru3 Ru 0.21922 0.66994 0.17704 1.00000
  Ru4 Ru 0.33006 0.78078 0.82296 1.00000
  Ru5 Ru 0.72862 0.72862 0.33196 1.00000
  Ru6 Ru 0.27138 0.27138 0.66804 1.00000
  Ru7 Ru 0.76984 0.76984 0.96348 1.00000
  Ru8 Ru 0.23016 0.23016 0.03652 1.00000
  Ru9 Ru 0.20686 0.79314 0.50000 1.00000
  Ru10 Ru 0.79314 0.20686 0.50000 1.00000
Get direct link