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Er3IrRu2

Alexandria ALEX

Alex-ID: agm033595984 · Space group: Immm (#71)

Basic Information

Formula
Er3IrRu2
Alex-ID
agm033595984
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
230.80
ų
Cell a
8.2753
Å
Cell b
8.2753
Å
Cell c
8.2753
Å
α angle
146.47
°
β angle
131.92
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3IrRu2
Er
6.00 · 50.0%
Ir
2.00 · 16.7%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.5805
eV/atom
Corrected total energy
-89.1679
eV
Raw total energy
-89.1679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
7.5941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_142_spg12

Decomposition

Er4Ru3 Er5Ir3 ErRu2

Computed at

2025-04-15 08:44:09

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: agm033595984).

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 agm033595984
data_agm033595984
_cell_length_a     8.27528
_cell_length_b     8.27528
_cell_length_c     8.27528
_cell_angle_alpha  146.47067
_cell_angle_beta   131.91867
_cell_angle_gamma  59.88891
_cell_volume       230.80405
_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 0.24828 0.50000 0.74828 1.00000
  Er2 Er 0.75172 0.50000 0.25172 1.00000
  Er3 Er 0.58484 0.83399 0.75085 1.00000
  Er4 Er 0.91685 0.16601 0.75085 1.00000
  Er5 Er 0.08315 0.83399 0.24915 1.00000
  Er6 Er 0.41516 0.16601 0.24915 1.00000
  Ir1 Ir 0.66668 0.66668 0.00000 1.00000
  Ir2 Ir 0.33332 0.33332 0.00000 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
  Ru3 Ru 0.83277 0.33277 0.50000 1.00000
  Ru4 Ru 0.16723 0.66723 0.50000 1.00000
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