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Y(MgCu)2

Alexandria ALEX

Alex-ID: agm005506514 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Y(MgCu)2
Alex-ID
agm005506514
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
208.08
ų
Cell a
6.7992
Å
Cell b
6.7992
Å
Cell c
6.7992
Å
α angle
128.19
°
β angle
118.35
°
γ angle
84.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(MgCu)2
Y
2.00 · 20.0%
Mg
4.00 · 40.0%
Cu
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2348
eV/atom
Formation energy
0.0626
eV/atom
Corrected total energy
-35.3183
eV
Raw total energy
-35.3183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0688
eV
DOS at Fermi level
4.9762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1135_spg72

Decomposition

Y2MgCu2 Y5Mg13Cu5 YMgCu4

Computed at

2023-03-20 07:10:37.933312

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: agm005506514).

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 agm005506514
data_agm005506514
_cell_length_a     6.79924
_cell_length_b     6.79924
_cell_length_c     6.79924
_cell_angle_alpha  128.19177
_cell_angle_beta   118.35495
_cell_angle_gamma  84.65067
_cell_volume       208.07643
_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 0.50000 0.75000 0.25000 1.00000
  Y2 Y 0.50000 0.25000 0.75000 1.00000
  Mg1 Mg 0.04720 0.20808 0.83912 1.00000
  Mg2 Mg 0.95280 0.79192 0.16088 1.00000
  Mg3 Mg 0.63104 0.29192 0.33912 1.00000
  Mg4 Mg 0.36896 0.70808 0.66088 1.00000
  Cu1 Cu 0.09550 0.44026 0.65525 1.00000
  Cu2 Cu 0.90450 0.55974 0.34475 1.00000
  Cu3 Cu 0.21499 0.05974 0.15525 1.00000
  Cu4 Cu 0.78501 0.94026 0.84475 1.00000
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