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CoIr3Os

Alexandria ALEX

Alex-ID: agm005773299 · Space group: P2_1/m (#11)

Basic Information

Formula
CoIr3Os
Alex-ID
agm005773299
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
138.43
ų
Cell a
3.8118
Å
Cell b
6.0469
Å
Cell c
6.0058
Å
α angle
90.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoIr3Os
Co
2.00 · 20.0%
Ir
6.00 · 60.0%
Os
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
0.0421
eV/atom
Corrected total energy
-89.4520
eV
Raw total energy
-89.4520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
10.5259
Total magnetisation
2.2978
μB

Additional Information

Prototype ID

ABC3_5362_spg11

Decomposition

Ir8Os IrOs5 Co

Computed at

2023-07-03 10:49:04.738395

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: agm005773299).

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 agm005773299
data_agm005773299
_cell_length_a     3.81179
_cell_length_b     6.04690
_cell_length_c     6.00580
_cell_angle_alpha  90.06701
_cell_angle_beta   89.99955
_cell_angle_gamma  90.00020
_cell_volume       138.43038
_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 0.62438 0.40168 0.37728 1.00000
  Co2 Co 0.12437 0.69678 0.26994 1.00000
  Ir1 Ir 0.62438 0.79949 0.57029 1.00000
  Ir2 Ir 0.62437 0.99573 0.17157 1.00000
  Ir3 Ir 0.12438 0.50111 0.66741 1.00000
  Ir4 Ir 0.12437 0.29897 0.07694 1.00000
  Ir5 Ir 0.12438 0.10273 0.47566 1.00000
  Ir6 Ir 0.62437 0.59735 0.97981 1.00000
  Os1 Os 0.62438 0.19673 0.77429 1.00000
  Os2 Os 0.12438 0.90173 0.87293 1.00000
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