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YEr2(AlCu)3

Alexandria ALEX

Alex-ID: agm033117692 · Space group: Amm2 (#38)

Basic Information

Formula
YEr2(AlCu)3
Alex-ID
agm033117692
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
170.45
ų
Cell a
7.1609
Å
Cell b
7.1609
Å
Cell c
3.8414
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr2(AlCu)3
Y
1.00 · 11.1%
Er
2.00 · 22.2%
Al
3.00 · 33.3%
Cu
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.4469
eV/atom
Corrected total energy
-43.3274
eV
Raw total energy
-43.3274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Y2Er(AlCu)3 ErAlCu

Computed at

2025-02-28 10:13:40

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: agm033117692).

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 agm033117692
data_agm033117692
_cell_length_a     7.16092
_cell_length_b     7.16092
_cell_length_c     3.84140
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.08271
_cell_volume       170.44952
_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
  Y1 Y 0.41551 0.41551 0.50000 1.00000
  Er1 Er 0.00002 0.58521 0.50000 1.00000
  Er2 Er 0.58521 0.00002 0.50000 1.00000
  Al1 Al 0.76052 0.76052 0.00000 1.00000
  Al2 Al 0.99897 0.23989 0.00000 1.00000
  Al3 Al 0.23989 0.99897 0.00000 1.00000
  Cu1 Cu 0.33188 0.66936 0.00000 1.00000
  Cu2 Cu 0.66936 0.33188 0.00000 1.00000
  Cu3 Cu 0.99823 0.99823 0.50000 1.00000
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