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Er3(Cu2Pd)2

Alexandria ALEX

Alex-ID: agm005606552 · Space group: C2/m (#12)

Basic Information

Formula
Er3(Cu2Pd)2
Alex-ID
agm005606552
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.68
ų
Cell a
4.3069
Å
Cell b
5.5483
Å
Cell c
8.2668
Å
α angle
111.04
°
β angle
90.00
°
γ angle
112.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(Cu2Pd)2
Er
3.00 · 33.3%
Cu
4.00 · 44.4%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0621
eV/atom
Formation energy
-0.4550
eV/atom
Corrected total energy
-44.8093
eV
Raw total energy
-44.8093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

ErCu4Pd Er2Cu7 ErPd

Computed at

2023-06-27 00:30:09.093740

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: agm005606552).

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 agm005606552
data_agm005606552
_cell_length_a     4.30688
_cell_length_b     5.54827
_cell_length_c     8.26675
_cell_angle_alpha  111.03724
_cell_angle_beta   90.00000
_cell_angle_gamma  112.83805
_cell_volume       167.67566
_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 0.66939 0.33878 0.66237 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.33061 0.66122 0.33763 1.00000
  Cu1 Cu 0.72398 0.44797 0.04709 1.00000
  Cu2 Cu 0.27602 0.55203 0.95291 1.00000
  Cu3 Cu 0.95067 0.90135 0.60913 1.00000
  Cu4 Cu 0.04933 0.09865 0.39087 1.00000
  Pd1 Pd 0.60958 0.21917 0.27139 1.00000
  Pd2 Pd 0.39042 0.78083 0.72861 1.00000
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