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Y2Mg4Cu

Alexandria ALEX

Alex-ID: agm005487389 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Y2Mg4Cu
Alex-ID
agm005487389
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
164.40
ų
Cell a
7.9073
Å
Cell b
7.9073
Å
Cell c
7.9073
Å
α angle
37.51
°
β angle
37.51
°
γ angle
37.51
°

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
0.1024
eV/atom
Formation energy
-0.0372
eV/atom
Corrected total energy
-23.7247
eV
Raw total energy
-23.7247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6428
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_564_spg166

Decomposition

YMg3 Y5Mg13Cu5 YMg

Computed at

2023-03-17 23:39:37.457982

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: agm005487389).

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 agm005487389
data_agm005487389
_cell_length_a     7.90727
_cell_length_b     7.90727
_cell_length_c     7.90727
_cell_angle_alpha  37.51092
_cell_angle_beta   37.51092
_cell_angle_gamma  37.51092
_cell_volume       164.40141
_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 0.71160 0.71160 0.71160 1.00000
  Y2 Y 0.28840 0.28840 0.28840 1.00000
  Mg1 Mg 0.86599 0.86599 0.86599 1.00000
  Mg2 Mg 0.13401 0.13401 0.13401 1.00000
  Mg3 Mg 0.56477 0.56477 0.56477 1.00000
  Mg4 Mg 0.43523 0.43523 0.43523 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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