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Cr3Ir2Os

Alexandria ALEX

Alex-ID: agm033228933 · Space group: Cmmm (#65)

Basic Information

Formula
Cr3Ir2Os
Alex-ID
agm033228933
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
159.95
ų
Cell a
6.0496
Å
Cell b
6.0496
Å
Cell c
7.3392
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3Ir2Os
Cr
6.00 · 50.0%
Ir
4.00 · 33.3%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0753
eV/atom
Formation energy
-0.0889
eV/atom
Corrected total energy
-116.7105
eV
Raw total energy
-116.7105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
11.7005
Total magnetisation
1.1448
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

Cr CrIr CrOs3

Computed at

2025-04-13 18:26:59

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: agm033228933).

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 agm033228933
data_agm033228933
_cell_length_a     6.04958
_cell_length_b     6.04958
_cell_length_c     7.33921
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.45134
_cell_volume       159.95059
_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
  Cr1 Cr 0.83374 0.16626 0.75196 1.00000
  Cr2 Cr 0.50000 0.50000 0.25009 1.00000
  Cr3 Cr 0.16626 0.83374 0.24804 1.00000
  Cr4 Cr 0.83374 0.16626 0.24804 1.00000
  Cr5 Cr 0.16626 0.83374 0.75196 1.00000
  Cr6 Cr 0.50000 0.50000 0.74991 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Ir3 Ir 0.33303 0.66697 0.50000 1.00000
  Ir4 Ir 0.66697 0.33303 0.50000 1.00000
  Os1 Os 0.33304 0.66696 0.00000 1.00000
  Os2 Os 0.66696 0.33304 0.00000 1.00000
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