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ReIr4Os

Alexandria ALEX

Alex-ID: agm003736615 · Space group: C2/m (#12)

Basic Information

Formula
ReIr4Os
Alex-ID
agm003736615
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.08
ų
Cell a
4.1260
Å
Cell b
4.4398
Å
Cell c
6.6838
Å
α angle
83.19
°
β angle
72.02
°
γ angle
62.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReIr4Os
Re
1.00 · 16.7%
Ir
4.00 · 66.7%
Os
1.00 · 16.7%

Energy & Stability

Energy above hull
0.6072
eV/atom
Formation energy
0.4806
eV/atom
Corrected total energy
-56.2385
eV
Raw total energy
-56.2385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.5451
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

ABC4_603_spg12

Decomposition

IrOs5 ReIr8 ReIr2

Computed at

2022-04-18 21:37:42.403313

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: agm003736615).

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 agm003736615
data_agm003736615
_cell_length_a     4.12599
_cell_length_b     4.43979
_cell_length_c     6.68378
_cell_angle_alpha  83.19320
_cell_angle_beta   72.02169
_cell_angle_gamma  62.31176
_cell_volume       103.07787
_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
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.62565 0.63596 0.11274 1.00000
  Ir2 Ir 0.37435 0.36404 0.88726 1.00000
  Ir3 Ir 0.12341 0.14071 0.61248 1.00000
  Ir4 Ir 0.87659 0.85929 0.38752 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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