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Y2Mg2Cu

Alexandria ALEX

Alex-ID: agm005508200 · Space group: Cm (#8)

Basic Information

Formula
Y2Mg2Cu
Alex-ID
agm005508200
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
240.79
ų
Cell a
9.7352
Å
Cell b
9.7352
Å
Cell c
7.1648
Å
α angle
80.15
°
β angle
80.15
°
γ angle
21.11
°

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
0.1041
eV/atom
Formation energy
-0.0602
eV/atom
Corrected total energy
-41.1525
eV
Raw total energy
-41.1525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
6.5955
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C2_1205_spg8

Decomposition

Y2MgCu2 Y5Mg13Cu5 YMg

Computed at

2023-03-20 07:31:41.119197

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: agm005508200).

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 agm005508200
data_agm005508200
_cell_length_a     9.73516
_cell_length_b     9.73516
_cell_length_c     7.16476
_cell_angle_alpha  80.14801
_cell_angle_beta   80.14801
_cell_angle_gamma  21.10654
_cell_volume       240.78824
_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 0.31001 0.31001 0.79734 1.00000
  Y2 Y 0.68159 0.68159 0.11931 1.00000
  Y3 Y 0.50315 0.50315 0.16747 1.00000
  Y4 Y 0.49434 0.49434 0.67901 1.00000
  Mg1 Mg 0.11215 0.11215 0.83595 1.00000
  Mg2 Mg 0.89312 0.89312 0.45650 1.00000
  Mg3 Mg 0.31498 0.31498 0.23896 1.00000
  Mg4 Mg 0.70068 0.70068 0.55402 1.00000
  Cu1 Cu 0.08582 0.08582 0.40012 1.00000
  Cu2 Cu 0.90415 0.90415 0.98321 1.00000
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