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Y(MgCu2)2

Alexandria ALEX

Alex-ID: agm005487969 · Space group: I4/mmm (#139)

Basic Information

Formula
Y(MgCu2)2
Alex-ID
agm005487969
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
153.50
ų
Cell a
5.9372
Å
Cell b
5.9372
Å
Cell c
5.9372
Å
α angle
102.85
°
β angle
102.85
°
γ angle
123.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(MgCu2)2
Y
1.00 · 14.3%
Mg
2.00 · 28.6%
Cu
4.00 · 57.1%

Energy & Stability

Energy above hull
0.6168
eV/atom
Formation energy
0.4426
eV/atom
Corrected total energy
-23.1941
eV
Raw total energy
-23.1941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_467_spg139

Decomposition

Mg2Cu Y5Mg13Cu5 YMgCu4

Computed at

2023-03-19 09:22:46.161790

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: agm005487969).

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 agm005487969
data_agm005487969
_cell_length_a     5.93719
_cell_length_b     5.93719
_cell_length_c     5.93719
_cell_angle_alpha  102.85339
_cell_angle_beta   102.85339
_cell_angle_gamma  123.71664
_cell_volume       153.50399
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.75000 0.25000 0.50000 1.00000
  Mg2 Mg 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.50000 0.28112 0.78112 1.00000
  Cu2 Cu 0.50000 0.71888 0.21888 1.00000
  Cu3 Cu 0.71888 0.50000 0.21888 1.00000
  Cu4 Cu 0.28112 0.50000 0.78112 1.00000
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