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Er3PdRu2

Alexandria ALEX

Alex-ID: agm033979484 · Space group: Immm (#71)

Basic Information

Formula
Er3PdRu2
Alex-ID
agm033979484
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
235.70
ų
Cell a
8.3271
Å
Cell b
8.3271
Å
Cell c
8.3271
Å
α angle
146.50
°
β angle
131.72
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3PdRu2
Er
6.00 · 50.0%
Pd
2.00 · 16.7%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-0.6128
eV/atom
Corrected total energy
-82.2200
eV
Raw total energy
-82.2199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0281
eV
DOS at Fermi level
4.9575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_142_spg12

Decomposition

Er3PdRu2

Computed at

2024-11-13 13:29:40.391081

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: agm033979484).

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 agm033979484
data_agm033979484
_cell_length_a     8.32712
_cell_length_b     8.32712
_cell_length_c     8.32712
_cell_angle_alpha  146.49995
_cell_angle_beta   131.72186
_cell_angle_gamma  60.03965
_cell_volume       235.69512
_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 0.75573 0.50000 0.25573 1.00000
  Er2 Er 0.24427 0.50000 0.74427 1.00000
  Er3 Er 0.41148 0.16403 0.24744 1.00000
  Er4 Er 0.08341 0.83597 0.24744 1.00000
  Er5 Er 0.91659 0.16403 0.75256 1.00000
  Er6 Er 0.58852 0.83597 0.75256 1.00000
  Pd1 Pd 0.33221 0.33221 0.00000 1.00000
  Pd2 Pd 0.66779 0.66779 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 0.16726 0.66726 0.50000 1.00000
  Ru4 Ru 0.83274 0.33274 0.50000 1.00000
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