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Y2MgCu4

Alexandria ALEX

Alex-ID: agm005487632 · Space group: I4/mmm (#139)

Basic Information

Formula
Y2MgCu4
Alex-ID
agm005487632
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
145.06
ų
Cell a
5.7610
Å
Cell b
5.7610
Å
Cell c
5.7610
Å
α angle
113.63
°
β angle
113.63
°
γ angle
101.43
°

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
0.2176
eV/atom
Formation energy
0.0072
eV/atom
Corrected total energy
-31.1098
eV
Raw total energy
-31.1098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0330
eV
DOS at Fermi level
4.7825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_417_spg139

Decomposition

Y2MgCu2 YCu2 YMgCu4

Computed at

2023-03-17 23:45:44.505701

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: agm005487632).

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 agm005487632
data_agm005487632
_cell_length_a     5.76101
_cell_length_b     5.76101
_cell_length_c     5.76101
_cell_angle_alpha  113.63326
_cell_angle_beta   113.63326
_cell_angle_gamma  101.43396
_cell_volume       145.05968
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.69081 0.30919 0.00000 1.00000
  Cu2 Cu 0.30919 0.69081 0.00000 1.00000
  Cu3 Cu 0.69081 0.69081 0.38161 1.00000
  Cu4 Cu 0.30919 0.30919 0.61839 1.00000
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