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Ir4Os3

Alexandria ALEX

Alex-ID: agm003290141 · Space group: C2/m (#12)

Basic Information

Formula
Ir4Os3
Alex-ID
agm003290141
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.44
ų
Cell a
2.7362
Å
Cell b
6.6407
Å
Cell c
7.0304
Å
α angle
122.81
°
β angle
101.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir4Os3
Ir
4.00 · 57.1%
Os
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2704
eV/atom
Formation energy
0.2576
eV/atom
Corrected total energy
-67.3300
eV
Raw total energy
-67.3300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
8.0028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_223_spg12

Decomposition

Ir8Os IrOs5

Computed at

2022-01-16 16:20:40.602733

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: agm003290141).

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 agm003290141
data_agm003290141
_cell_length_a     2.73616
_cell_length_b     6.64071
_cell_length_c     7.03036
_cell_angle_alpha  122.81276
_cell_angle_beta   101.22112
_cell_angle_gamma  90.00000
_cell_volume       104.44253
_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
  Ir1 Ir 0.08006 0.45609 0.16011 1.00000
  Ir2 Ir 0.91994 0.54391 0.83989 1.00000
  Ir3 Ir 0.36338 0.11580 0.72676 1.00000
  Ir4 Ir 0.63662 0.88420 0.27324 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.22898 0.31061 0.45795 1.00000
  Os3 Os 0.77102 0.68939 0.54205 1.00000
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