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Y2Mg4Cu

Alexandria ALEX

Alex-ID: agm005487131 · Space group: I4/mmm (#139)

Basic Information

Formula
Y2Mg4Cu
Alex-ID
agm005487131
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
271.74
ų
Cell a
7.4907
Å
Cell b
7.4907
Å
Cell c
7.4907
Å
α angle
98.16
°
β angle
98.16
°
γ angle
135.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Mg4Cu
Y
2.00 · 28.6%
Mg
4.00 · 57.1%
Cu
1.00 · 14.3%

Energy & Stability

Energy above hull
1.1720
eV/atom
Formation energy
1.0324
eV/atom
Corrected total energy
-16.2375
eV
Raw total energy
-16.2375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3158
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_467_spg139

Decomposition

YMg3 Y5Mg13Cu5 YMg

Computed at

2023-03-17 23:41:37.485578

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: agm005487131).

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 agm005487131
data_agm005487131
_cell_length_a     7.49075
_cell_length_b     7.49075
_cell_length_c     7.49075
_cell_angle_alpha  98.15912
_cell_angle_beta   98.15912
_cell_angle_gamma  135.73790
_cell_volume       271.74294
_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 0.25000 0.75000 0.50000 1.00000
  Y2 Y 0.75000 0.25000 0.50000 1.00000
  Mg1 Mg 0.50000 0.29425 0.79425 1.00000
  Mg2 Mg 0.50000 0.70575 0.20575 1.00000
  Mg3 Mg 0.29425 0.50000 0.79425 1.00000
  Mg4 Mg 0.70575 0.50000 0.20575 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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