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Y6ErCu8

Alexandria ALEX

Alex-ID: agm072889669 · Space group: R-3 (#148)

Basic Information

Formula
Y6ErCu8
Alex-ID
agm072889669
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
323.84
ų
Cell a
7.4070
Å
Cell b
7.4070
Å
Cell c
7.4070
Å
α angle
108.48
°
β angle
108.48
°
γ angle
108.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6ErCu8
Y
6.00 · 40.0%
Er
1.00 · 6.7%
Cu
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1161
eV/atom
Formation energy
-0.1173
eV/atom
Corrected total energy
-78.3810
eV
Raw total energy
-78.3810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_75_spg148

Decomposition

ErCu2 YCu

Computed at

2024-10-05 23:06:56.668162

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: agm072889669).

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 agm072889669
data_agm072889669
_cell_length_a     7.40704
_cell_length_b     7.40704
_cell_length_c     7.40704
_cell_angle_alpha  108.47647
_cell_angle_beta   108.47647
_cell_angle_gamma  108.47647
_cell_volume       323.84253
_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 0.63071 0.28905 0.15975 1.00000
  Y2 Y 0.15975 0.63071 0.28905 1.00000
  Y3 Y 0.28905 0.15975 0.63071 1.00000
  Y4 Y 0.36929 0.71095 0.84025 1.00000
  Y5 Y 0.84025 0.36929 0.71095 1.00000
  Y6 Y 0.71095 0.84025 0.36929 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.34850 0.34850 0.34850 1.00000
  Cu2 Cu 0.65150 0.65150 0.65150 1.00000
  Cu3 Cu 0.29938 0.41728 0.01658 1.00000
  Cu4 Cu 0.01658 0.29938 0.41728 1.00000
  Cu5 Cu 0.41728 0.01658 0.29938 1.00000
  Cu6 Cu 0.70062 0.58272 0.98342 1.00000
  Cu7 Cu 0.98342 0.70062 0.58272 1.00000
  Cu8 Cu 0.58272 0.98342 0.70062 1.00000
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