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Er6Ir2Ru3Rh

Alexandria ALEX

Alex-ID: agm025100754 · Space group: Immm (#71)

Basic Information

Formula
Er6Ir2Ru3Rh
Alex-ID
agm025100754
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
231.71
ų
Cell a
8.2939
Å
Cell b
8.2939
Å
Cell c
8.2939
Å
α angle
146.60
°
β angle
131.88
°
γ angle
59.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Ir2Ru3Rh
Er
6.00 · 50.0%
Ir
2.00 · 16.7%
Ru
3.00 · 25.0%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.6810
eV/atom
Corrected total energy
-88.4500
eV
Raw total energy
-88.4500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
4.4939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_530_spg12

Decomposition

Er2IrRu Er3RuRh2 Er5Ir3 ErRu2

Computed at

2025-02-26 02:18:28

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: agm025100754).

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 agm025100754
data_agm025100754
_cell_length_a     8.29387
_cell_length_b     8.29387
_cell_length_c     8.29387
_cell_angle_alpha  146.60334
_cell_angle_beta   131.87786
_cell_angle_gamma  59.83945
_cell_volume       231.71219
_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 0.58270 0.33308 0.24962 1.00000
  Er2 Er 0.91654 0.66692 0.24962 1.00000
  Er3 Er 0.41730 0.66692 0.75038 1.00000
  Er4 Er 0.25049 0.00000 0.25049 1.00000
  Er5 Er 0.74951 0.00000 0.74951 1.00000
  Er6 Er 0.08346 0.33308 0.75038 1.00000
  Ir1 Ir 0.33360 0.83360 0.50000 1.00000
  Ir2 Ir 0.66640 0.16640 0.50000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.83332 0.83332 0.00000 1.00000
  Ru3 Ru 0.16668 0.16668 0.00000 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
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