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ReIrOs3

Alexandria ALEX

Alex-ID: agm005772211 · Space group: P2_1/m (#11)

Basic Information

Formula
ReIrOs3
Alex-ID
agm005772211
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
145.03
ų
Cell a
3.8694
Å
Cell b
6.1244
Å
Cell c
6.1200
Å
α angle
90.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReIrOs3
Re
2.00 · 20.0%
Ir
2.00 · 20.0%
Os
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1621
eV/atom
Formation energy
0.0516
eV/atom
Corrected total energy
-109.4804
eV
Raw total energy
-109.4804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0581
eV
DOS at Fermi level
8.6539
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5362_spg11

Decomposition

ReIr Os

Computed at

2023-07-05 13:32:57.614611

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: agm005772211).

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 agm005772211
data_agm005772211
_cell_length_a     3.86943
_cell_length_b     6.12436
_cell_length_c     6.12005
_cell_angle_alpha  90.15378
_cell_angle_beta   90.00082
_cell_angle_gamma  90.00023
_cell_volume       145.03103
_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 0.62436 0.39649 0.37504 1.00000
  Re2 Re 0.12436 0.70195 0.27218 1.00000
  Ir1 Ir 0.62440 0.20288 0.77251 1.00000
  Ir2 Ir 0.12440 0.89559 0.87471 1.00000
  Os1 Os 0.62438 0.79581 0.56999 1.00000
  Os2 Os 0.62436 0.99415 0.18012 1.00000
  Os3 Os 0.12438 0.50031 0.67194 1.00000
  Os4 Os 0.12436 0.30265 0.07723 1.00000
  Os5 Os 0.12437 0.10430 0.46709 1.00000
  Os6 Os 0.62437 0.59816 0.97529 1.00000
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