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Er6IrPd3Ru2

Alexandria ALEX

Alex-ID: agm045850103 · Space group: Cmmm (#65)

Basic Information

Formula
Er6IrPd3Ru2
Alex-ID
agm045850103
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
241.43
ų
Cell a
7.5393
Å
Cell b
7.5393
Å
Cell c
7.0740
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6IrPd3Ru2
Er
6.00 · 50.0%
Ir
1.00 · 8.3%
Pd
3.00 · 25.0%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.8061
eV/atom
Corrected total energy
-80.0416
eV
Raw total energy
-80.0416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_176_spg12

Decomposition

Er8IrPd4Ru3 Er2IrPd

Computed at

2024-09-25 02:56:04.557191

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: agm045850103).

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 agm045850103
data_agm045850103
_cell_length_a     7.53931
_cell_length_b     7.53931
_cell_length_c     7.07403
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.10019
_cell_volume       241.42593
_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 0.66737 0.33263 0.26196 1.00000
  Er2 Er 0.33263 0.66737 0.26196 1.00000
  Er3 Er 0.33263 0.66737 0.73804 1.00000
  Er4 Er 0.00000 0.00000 0.26146 1.00000
  Er5 Er 0.00000 0.00000 0.73854 1.00000
  Er6 Er 0.66737 0.33263 0.73804 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.16606 0.83394 0.00000 1.00000
  Pd3 Pd 0.83394 0.16606 0.00000 1.00000
  Ru1 Ru 0.16667 0.83333 0.50000 1.00000
  Ru2 Ru 0.83333 0.16667 0.50000 1.00000
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