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Y3Cu

Alexandria ALEX

Alex-ID: agm003296502 · Space group: I-4 (#82)

Basic Information

Formula
Y3Cu
Alex-ID
agm003296502
Elements
2
Sites
16
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
435.68
ų
Cell a
6.0871
Å
Cell b
8.9910
Å
Cell c
8.9910
Å
α angle
83.42
°
β angle
70.21
°
γ angle
70.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Cu
Y
12.00 · 75.0%
Cu
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1042
eV/atom
Formation energy
-0.0109
eV/atom
Corrected total energy
-94.3710
eV
Raw total energy
-94.3710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
32.0659
Total magnetisation
1.6429
μB

Additional Information

Prototype ID

AB3_242_spg82

Decomposition

YCu Y

Computed at

2022-01-17 09:44:51.621607

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: agm003296502).

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 agm003296502
data_agm003296502
_cell_length_a     6.08712
_cell_length_b     8.99095
_cell_length_c     8.99095
_cell_angle_alpha  83.41994
_cell_angle_beta   70.21366
_cell_angle_gamma  70.21366
_cell_volume       435.67916
_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 0.35675 0.99247 0.80715 1.00000
  Y2 Y 0.15636 0.00753 0.19285 1.00000
  Y3 Y 0.83611 0.80715 0.00753 1.00000
  Y4 Y 0.65079 0.19285 0.99247 1.00000
  Y5 Y 0.50869 0.35553 0.63673 1.00000
  Y6 Y 0.50095 0.64447 0.36327 1.00000
  Y7 Y 0.85458 0.63673 0.64447 1.00000
  Y8 Y 0.13579 0.36327 0.35553 1.00000
  Y9 Y 0.99002 0.99090 0.59838 1.00000
  Y10 Y 0.57930 0.00910 0.40162 1.00000
  Y11 Y 0.41160 0.59838 0.00910 1.00000
  Y12 Y 0.01908 0.40162 0.99090 1.00000
  Cu1 Cu 0.01183 0.28408 0.70149 1.00000
  Cu2 Cu 0.99740 0.71592 0.29851 1.00000
  Cu3 Cu 0.28668 0.70149 0.71592 1.00000
  Cu4 Cu 0.70409 0.29851 0.28408 1.00000
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