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Re2Ir4Os3

Alexandria ALEX

Alex-ID: agm005692000 · Space group: P-1 (#2)

Basic Information

Formula
Re2Ir4Os3
Alex-ID
agm005692000
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
260.83
ų
Cell a
4.7920
Å
Cell b
8.5148
Å
Cell c
7.0516
Å
α angle
71.51
°
β angle
89.92
°
γ angle
73.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2Ir4Os3
Re
4.00 · 22.2%
Ir
8.00 · 44.4%
Os
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-0.0913
eV/atom
Corrected total energy
-189.7019
eV
Raw total energy
-189.7019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0472
eV
DOS at Fermi level
13.8241
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

A2B3C4_842_spg2

Decomposition

ReIr2 Os

Computed at

2023-06-28 01:31:31.364698

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: agm005692000).

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 agm005692000
data_agm005692000
_cell_length_a     4.79198
_cell_length_b     8.51480
_cell_length_c     7.05158
_cell_angle_alpha  71.50530
_cell_angle_beta   89.91691
_cell_angle_gamma  73.79831
_cell_volume       260.82686
_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 0.66694 0.83493 0.58439 1.00000
  Re2 Re 0.88715 0.38877 0.13798 1.00000
  Re3 Re 0.33306 0.16507 0.41561 1.00000
  Re4 Re 0.11285 0.61123 0.86202 1.00000
  Ir1 Ir 0.55326 0.05865 0.80215 1.00000
  Ir2 Ir 0.99912 0.16615 0.91894 1.00000
  Ir3 Ir 0.44674 0.94135 0.19785 1.00000
  Ir4 Ir 0.00088 0.83385 0.08106 1.00000
  Ir5 Ir 0.22178 0.71889 0.47643 1.00000
  Ir6 Ir 0.33197 0.50045 0.25019 1.00000
  Ir7 Ir 0.77822 0.28111 0.52357 1.00000
  Ir8 Ir 0.66803 0.49955 0.74981 1.00000
  Os1 Os 0.11141 0.94272 0.69261 1.00000
  Os2 Os 0.44352 0.27755 0.03041 1.00000
  Os3 Os 0.88859 0.05728 0.30739 1.00000
  Os4 Os 0.55648 0.72245 0.96959 1.00000
  Os5 Os 0.21935 0.38865 0.63993 1.00000
  Os6 Os 0.78065 0.61135 0.36007 1.00000
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