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Y2Mg2Cu

Alexandria ALEX

Alex-ID: agm005506474 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Y2Mg2Cu
Alex-ID
agm005506474
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
252.90
ų
Cell a
3.3746
Å
Cell b
6.4225
Å
Cell c
12.0945
Å
α angle
74.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Mg2Cu
Y
4.00 · 40.0%
Mg
4.00 · 40.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1935
eV/atom
Formation energy
0.0292
eV/atom
Corrected total energy
-40.2588
eV
Raw total energy
-40.2588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
9.3704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2172_spg11

Decomposition

Y2MgCu2 Y5Mg13Cu5 YMg

Computed at

2023-03-20 07:39:48.711005

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: agm005506474).

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 agm005506474
data_agm005506474
_cell_length_a     3.37455
_cell_length_b     6.42253
_cell_length_c     12.09447
_cell_angle_alpha  74.75448
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.90083
_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 0.05555 0.12671 1.00000
  Y2 Y 0.75000 0.94445 0.87329 1.00000
  Y3 Y 0.25000 0.77623 0.42642 1.00000
  Y4 Y 0.75000 0.22377 0.57358 1.00000
  Mg1 Mg 0.25000 0.33230 0.32940 1.00000
  Mg2 Mg 0.75000 0.66770 0.67060 1.00000
  Mg3 Mg 0.25000 0.59322 0.08343 1.00000
  Mg4 Mg 0.75000 0.40678 0.91657 1.00000
  Cu1 Cu 0.25000 0.31132 0.75382 1.00000
  Cu2 Cu 0.75000 0.68868 0.24618 1.00000
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