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ErIrOs

Alexandria ALEX

Alex-ID: agm005697323 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
ErIrOs
Alex-ID
agm005697323
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
107.52
ų
Cell a
5.1566
Å
Cell b
5.3656
Å
Cell c
5.3656
Å
α angle
60.69
°
β angle
61.28
°
γ angle
61.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErIrOs
Er
2.00 · 33.3%
Ir
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-0.5721
eV/atom
Corrected total energy
-52.7399
eV
Raw total energy
-52.7399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0505
eV
DOS at Fermi level
5.3078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

ErIrOs

Computed at

2023-06-19 08:51:54.033355

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: agm005697323).

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 agm005697323
data_agm005697323
_cell_length_a     5.15657
_cell_length_b     5.36556
_cell_length_c     5.36556
_cell_angle_alpha  60.68628
_cell_angle_beta   61.28036
_cell_angle_gamma  61.28036
_cell_volume       107.52300
_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
  Er1 Er 0.87770 0.37230 0.37230 1.00000
  Er2 Er 0.12230 0.62770 0.62770 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.00000 1.00000
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