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CoNi4Ru

Alexandria ALEX

Alex-ID: agm005758552 · Space group: C2/m (#12)

Basic Information

Formula
CoNi4Ru
Alex-ID
agm005758552
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.82
ų
Cell a
6.7146
Å
Cell b
4.3856
Å
Cell c
6.2113
Å
α angle
118.58
°
β angle
107.96
°
γ angle
102.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoNi4Ru
Co
2.00 · 16.7%
Ni
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0781
eV/atom
Formation energy
0.0729
eV/atom
Corrected total energy
-78.1958
eV
Raw total energy
-78.1958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.7144
Total magnetisation
9.5310
μB

Additional Information

Prototype ID

ABC4_1222_spg12

Decomposition

CoNi3 Ni Ru

Computed at

2023-07-28 01:49:34.203842

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: agm005758552).

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 agm005758552
data_agm005758552
_cell_length_a     6.71460
_cell_length_b     4.38562
_cell_length_c     6.21134
_cell_angle_alpha  118.58292
_cell_angle_beta   107.96000
_cell_angle_gamma  102.30134
_cell_volume       137.82328
_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
  Co1 Co 0.74999 0.74996 1.00000 1.00000
  Co2 Co 0.25001 0.25004 0.00000 1.00000
  Ni1 Ni 0.83480 0.17118 0.83766 1.00000
  Ni2 Ni 0.66521 0.32878 0.16235 1.00000
  Ni3 Ni 0.16520 0.82882 0.16234 1.00000
  Ni4 Ni 0.33479 0.67122 0.83765 1.00000
  Ni5 Ni 0.91809 0.58701 0.67044 1.00000
  Ni6 Ni 0.58191 0.91299 0.32957 1.00000
  Ni7 Ni 0.08191 0.41299 0.32956 1.00000
  Ni8 Ni 0.41809 0.08701 0.67043 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
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