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Er2Al2IrRu

Alexandria ALEX

Alex-ID: agm045259268 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Er2Al2IrRu
Alex-ID
agm045259268
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
226.45
ų
Cell a
4.0995
Å
Cell b
6.8856
Å
Cell c
8.0224
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Al2IrRu
Er
4.00 · 33.3%
Al
4.00 · 33.3%
Ir
2.00 · 16.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.7986
eV/atom
Corrected total energy
-79.0901
eV
Raw total energy
-79.0901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_282_spg26

Decomposition

ErAlIr ErAlRu

Computed at

2025-02-28 10:00:56

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: agm045259268).

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 agm045259268
data_agm045259268
_cell_length_a     4.09951
_cell_length_b     6.88561
_cell_length_c     8.02239
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.45320
_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 0.50000 0.46740 0.92800 1.00000
  Er2 Er 0.50000 0.96740 0.07200 1.00000
  Er3 Er 0.00000 0.53224 0.57164 1.00000
  Er4 Er 0.00000 0.03224 0.42836 1.00000
  Al1 Al 0.50000 0.36209 0.30943 1.00000
  Al2 Al 0.50000 0.86209 0.69057 1.00000
  Al3 Al 0.00000 0.64012 0.19193 1.00000
  Al4 Al 0.00000 0.14012 0.80807 1.00000
  Ir1 Ir 0.00000 0.76628 0.87412 1.00000
  Ir2 Ir 0.00000 0.26628 0.12588 1.00000
  Ru1 Ru 0.50000 0.23203 0.62668 1.00000
  Ru2 Ru 0.50000 0.73203 0.37332 1.00000
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