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Y4MgCu2

Alexandria ALEX

Alex-ID: agm005485593 · Space group: R-3m (#166)

Basic Information

Formula
Y4MgCu2
Alex-ID
agm005485593
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
173.82
ų
Cell a
8.4307
Å
Cell b
8.4307
Å
Cell c
8.4307
Å
α angle
34.76
°
β angle
34.76
°
γ angle
34.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4MgCu2
Y
4.00 · 57.1%
Mg
1.00 · 14.3%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1349
eV/atom
Formation energy
-0.0319
eV/atom
Corrected total energy
-35.9901
eV
Raw total energy
-35.9901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
6.3181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Y2Mg YCu

Computed at

2023-03-17 23:48:26.841680

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: agm005485593).

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 agm005485593
data_agm005485593
_cell_length_a     8.43068
_cell_length_b     8.43068
_cell_length_c     8.43068
_cell_angle_alpha  34.75678
_cell_angle_beta   34.75678
_cell_angle_gamma  34.75678
_cell_volume       173.81806
_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 0.13425 0.13425 0.13425 1.00000
  Y2 Y 0.86575 0.86575 0.86575 1.00000
  Y3 Y 0.38679 0.38679 0.38679 1.00000
  Y4 Y 0.61321 0.61321 0.61321 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.25790 0.25790 0.25790 1.00000
  Cu2 Cu 0.74210 0.74210 0.74210 1.00000
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