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CrIrOs

Alexandria ALEX

Alex-ID: agm005609727 · Space group: Cmcm (#63)

Basic Information

Formula
CrIrOs
Alex-ID
agm005609727
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
81.40
ų
Cell a
2.7087
Å
Cell b
4.2700
Å
Cell c
7.1671
Å
α angle
90.00
°
β angle
100.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrIrOs
Cr
2.00 · 33.3%
Ir
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-0.1388
eV/atom
Corrected total energy
-60.2609
eV
Raw total energy
-60.2609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_284_spg63

Decomposition

Os CrIr

Computed at

2023-06-17 06:18:38.122665

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: agm005609727).

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 agm005609727
data_agm005609727
_cell_length_a     2.70868
_cell_length_b     4.26997
_cell_length_c     7.16706
_cell_angle_alpha  90.00000
_cell_angle_beta   100.89253
_cell_angle_gamma  90.00000
_cell_volume       81.40067
_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 0.88901 0.75000 0.77803 1.00000
  Cr2 Cr 0.11099 0.25000 0.22197 1.00000
  Ir1 Ir 0.44249 0.25000 0.88498 1.00000
  Ir2 Ir 0.55751 0.75000 0.11502 1.00000
  Os1 Os 0.77830 0.25000 0.55661 1.00000
  Os2 Os 0.22170 0.75000 0.44339 1.00000
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