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Er6Ir3Ru2

Alexandria ALEX

Alex-ID: agm040010376 · Space group: Immm (#71)

Basic Information

Formula
Er6Ir3Ru2
Alex-ID
agm040010376
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
231.03
ų
Cell a
8.2861
Å
Cell b
8.2861
Å
Cell c
8.2861
Å
α angle
146.35
°
β angle
132.32
°
γ angle
59.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Ir3Ru2
Er
6.00 · 54.5%
Ir
3.00 · 27.3%
Ru
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-0.7039
eV/atom
Corrected total energy
-80.2552
eV
Raw total energy
-80.2552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2942
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_225_spg71

Decomposition

Er5Ir3 ErRu2

Computed at

2024-12-20 09:07:59

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: agm040010376).

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 agm040010376
data_agm040010376
_cell_length_a     8.28607
_cell_length_b     8.28607
_cell_length_c     8.28607
_cell_angle_alpha  146.34739
_cell_angle_beta   132.31502
_cell_angle_gamma  59.62754
_cell_volume       231.03407
_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 0.58183 0.83302 0.74881 1.00000
  Er2 Er 0.25034 0.50000 0.75034 1.00000
  Er3 Er 0.91579 0.16698 0.74881 1.00000
  Er4 Er 0.74966 0.50000 0.24966 1.00000
  Er5 Er 0.41817 0.16698 0.25119 1.00000
  Er6 Er 0.08421 0.83302 0.25119 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.66884 0.66884 0.00000 1.00000
  Ir3 Ir 0.33116 0.33116 0.00000 1.00000
  Ru1 Ru 0.83611 0.33611 0.50000 1.00000
  Ru2 Ru 0.16389 0.66389 0.50000 1.00000
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