Navigation

HEAS Data Platform · Materials Science Database

CoIr3Ru

Alexandria ALEX

Alex-ID: agm003705199 · Space group: Imma (#74)

Basic Information

Formula
CoIr3Ru
Alex-ID
agm003705199
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
153.62
ų
Cell a
4.4028
Å
Cell b
6.7200
Å
Cell c
6.5647
Å
α angle
120.79
°
β angle
109.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoIr3Ru
Co
2.00 · 20.0%
Ir
6.00 · 60.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.5254
eV/atom
Formation energy
0.4927
eV/atom
Corrected total energy
-81.0386
eV
Raw total energy
-81.0386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
15.1636
Total magnetisation
1.8807
μB

Additional Information

Prototype ID

ABC3_5500_spg74

Decomposition

IrRu Ir4Ru Co

Computed at

2022-04-15 17:15:32.277769

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: agm003705199).

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 agm003705199
data_agm003705199
_cell_length_a     4.40284
_cell_length_b     6.72003
_cell_length_c     6.56470
_cell_angle_alpha  120.78585
_cell_angle_beta   109.59336
_cell_angle_gamma  90.00000
_cell_volume       153.62377
_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 0.25000 0.07305 0.50000 1.00000
  Co2 Co 0.75000 0.92695 0.50000 1.00000
  Ir1 Ir 0.10262 0.23129 0.20525 1.00000
  Ir2 Ir 0.39738 0.52605 0.79475 1.00000
  Ir3 Ir 0.60262 0.47395 0.20525 1.00000
  Ir4 Ir 0.89738 0.76871 0.79475 1.00000
  Ir5 Ir 0.25000 0.70732 0.50000 1.00000
  Ir6 Ir 0.75000 0.29268 0.50000 1.00000
  Ru1 Ru 0.00000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.00000 1.00000
Get direct link