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MoIrOs

Alexandria ALEX

Alex-ID: agm005609668 · Space group: Cmcm (#63)

Basic Information

Formula
MoIrOs
Alex-ID
agm005609668
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
89.13
ų
Cell a
6.1624
Å
Cell b
6.1624
Å
Cell c
3.8990
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoIrOs
Mo
2.00 · 33.3%
Ir
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1082
eV/atom
Formation energy
-0.1058
eV/atom
Corrected total energy
-62.4786
eV
Raw total energy
-62.4786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
5.8917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

Os MoIr

Computed at

2023-06-20 14:26:11.707984

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: agm005609668).

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 agm005609668
data_agm005609668
_cell_length_a     6.16245
_cell_length_b     6.16245
_cell_length_c     3.89898
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.98845
_cell_volume       89.13264
_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
  Mo1 Mo 0.08870 0.91130 0.25000 1.00000
  Mo2 Mo 0.91130 0.08870 0.75000 1.00000
  Ir1 Ir 0.58297 0.41703 0.75000 1.00000
  Ir2 Ir 0.41703 0.58297 0.25000 1.00000
  Os1 Os 0.24862 0.75138 0.75000 1.00000
  Os2 Os 0.75138 0.24862 0.25000 1.00000
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