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Er3(AlCu2)2

Alexandria ALEX

Alex-ID: agm005670194 · Space group: C2/m (#12)

Basic Information

Formula
Er3(AlCu2)2
Alex-ID
agm005670194
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.21
ų
Cell a
4.2864
Å
Cell b
5.6899
Å
Cell c
8.0273
Å
α angle
71.09
°
β angle
74.51
°
γ angle
67.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(AlCu2)2
Er
3.00 · 33.3%
Al
2.00 · 22.2%
Cu
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
-0.3322
eV/atom
Corrected total energy
-40.8090
eV
Raw total energy
-40.8090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

ErCu2 ErAlCu

Computed at

2023-06-26 17:12:54.583926

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: agm005670194).

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 agm005670194
data_agm005670194
_cell_length_a     4.28641
_cell_length_b     5.68989
_cell_length_c     8.02728
_cell_angle_alpha  71.08716
_cell_angle_beta   74.51476
_cell_angle_gamma  67.87250
_cell_volume       169.20663
_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 0.36202 0.58088 0.69507 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.63798 0.41912 0.30493 1.00000
  Al1 Al 0.33775 0.99176 0.33274 1.00000
  Al2 Al 0.66225 0.00824 0.66726 1.00000
  Cu1 Cu 0.27313 0.38570 0.06803 1.00000
  Cu2 Cu 0.72687 0.61430 0.93197 1.00000
  Cu3 Cu 0.08168 0.25229 0.58435 1.00000
  Cu4 Cu 0.91832 0.74771 0.41565 1.00000
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