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CoMo2Ir

Alexandria ALEX

Alex-ID: agm005651119 · Space group: Imma (#74)

Basic Information

Formula
CoMo2Ir
Alex-ID
agm005651119
Elements
3
Sites
8
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
113.71
ų
Cell a
5.4235
Å
Cell b
5.3264
Å
Cell c
5.3264
Å
α angle
71.92
°
β angle
59.39
°
γ angle
59.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoMo2Ir
Co
2.00 · 25.0%
Mo
4.00 · 50.0%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1193
eV/atom
Formation energy
-0.0544
eV/atom
Corrected total energy
-75.7295
eV
Raw total energy
-75.7295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
9.1299
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC2_1259_spg140

Decomposition

MoIr Co3Mo Mo

Computed at

2023-07-11 22:40:47.914462

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: agm005651119).

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 agm005651119
data_agm005651119
_cell_length_a     5.42352
_cell_length_b     5.32636
_cell_length_c     5.32636
_cell_angle_alpha  71.91970
_cell_angle_beta   59.39472
_cell_angle_gamma  59.39473
_cell_volume       113.71122
_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 0.75000 0.20859 0.29141 1.00000
  Co2 Co 0.25000 0.79141 0.70859 1.00000
  Mo1 Mo 0.20239 0.29761 0.79761 1.00000
  Mo2 Mo 0.29761 0.70239 0.20239 1.00000
  Mo3 Mo 0.79761 0.70239 0.20239 1.00000
  Mo4 Mo 0.70239 0.29761 0.79761 1.00000
  Ir1 Ir 0.25000 0.19501 0.30499 1.00000
  Ir2 Ir 0.75000 0.80499 0.69501 1.00000
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