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Ir4Os3

Alexandria ALEX

Alex-ID: agm005487540 · Space group: I4/mmm (#139)

Basic Information

Formula
Ir4Os3
Alex-ID
agm005487540
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
104.70
ų
Cell a
9.7353
Å
Cell b
9.7353
Å
Cell c
9.7353
Å
α angle
160.31
°
β angle
160.31
°
γ angle
27.99
°

Composition

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

Energy & Stability

Energy above hull
0.5081
eV/atom
Formation energy
0.4953
eV/atom
Corrected total energy
-65.6660
eV
Raw total energy
-65.6660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
8.5160
Total magnetisation
1.9508
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

Ir8Os IrOs5

Computed at

2023-03-18 00:43:56.316060

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: agm005487540).

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 agm005487540
data_agm005487540
_cell_length_a     9.73528
_cell_length_b     9.73528
_cell_length_c     9.73528
_cell_angle_alpha  160.30943
_cell_angle_beta   160.30943
_cell_angle_gamma  27.98726
_cell_volume       104.70180
_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 0.85690 0.85690 0.00000 1.00000
  Ir2 Ir 0.57173 0.57173 0.00000 1.00000
  Ir3 Ir 0.42827 0.42827 0.00000 1.00000
  Ir4 Ir 0.14310 0.14310 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.71360 0.71360 0.00000 1.00000
  Os3 Os 0.28640 0.28640 0.00000 1.00000
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