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Y2MgCu4

Alexandria ALEX

Alex-ID: agm005485584 · Space group: I4/mmm (#139)

Basic Information

Formula
Y2MgCu4
Alex-ID
agm005485584
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
151.34
ų
Cell a
7.9109
Å
Cell b
7.9109
Å
Cell c
7.9109
Å
α angle
146.35
°
β angle
146.35
°
γ angle
48.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2MgCu4
Y
2.00 · 28.6%
Mg
1.00 · 14.3%
Cu
4.00 · 57.1%

Energy & Stability

Energy above hull
0.5237
eV/atom
Formation energy
0.3134
eV/atom
Corrected total energy
-28.9667
eV
Raw total energy
-28.9667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
4.3722
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_166_spg139

Decomposition

Y2MgCu2 YCu2 YMgCu4

Computed at

2023-03-17 23:50:20.614184

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: agm005485584).

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 agm005485584
data_agm005485584
_cell_length_a     7.91093
_cell_length_b     7.91093
_cell_length_c     7.91093
_cell_angle_alpha  146.35447
_cell_angle_beta   146.35447
_cell_angle_gamma  48.32056
_cell_volume       151.34361
_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 0.36751 0.36751 0.00000 1.00000
  Y2 Y 0.63249 0.63249 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Cu3 Cu 0.17267 0.17267 0.00000 1.00000
  Cu4 Cu 0.82733 0.82733 0.00000 1.00000
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