Navigation

HEAS Data Platform · Materials Science Database

Co(P2Ru3)2

Alexandria ALEX

Alex-ID: agm002232622 · Space group: Amm2 (#38)

Basic Information

Formula
Co(P2Ru3)2
Alex-ID
agm002232622
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
150.14
ų
Cell a
3.5541
Å
Cell b
6.9318
Å
Cell c
7.0108
Å
α angle
119.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co(P2Ru3)2
Ru
6.00 · 54.5%
Co
1.00 · 9.1%
P
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1510
eV/atom
Formation energy
-0.3233
eV/atom
Corrected total energy
-87.9741
eV
Raw total energy
-87.9741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
8.6810
Total magnetisation
2.5343
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

CoPRu P2Ru3 Ru

Computed at

2023-03-26 15:26:23.555794

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: agm002232622).

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 agm002232622
data_agm002232622
_cell_length_a     3.55406
_cell_length_b     6.93179
_cell_length_c     7.01079
_cell_angle_alpha  119.62793
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       150.13533
_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
  Ru1 Ru 0.50000 0.80722 0.61443 1.00000
  Ru2 Ru 0.50000 0.81404 0.19738 1.00000
  Ru3 Ru 0.00000 0.47076 0.54734 1.00000
  Ru4 Ru 0.00000 0.07658 0.54734 1.00000
  Ru5 Ru 0.00000 0.46675 0.93349 1.00000
  Ru6 Ru 0.50000 0.38334 0.19738 1.00000
  Co1 Co 0.00000 0.96947 0.93894 1.00000
  P1 P 0.50000 0.19090 0.38180 1.00000
  P2 P 0.50000 0.63541 0.82218 1.00000
  P3 P 0.00000 0.66542 0.33083 1.00000
  P4 P 0.50000 0.18677 0.82218 1.00000
Get direct link