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Y2Mg2Cu

Alexandria ALEX

Alex-ID: agm003205166 · Space group: Pmmn (#59)

Basic Information

Formula
Y2Mg2Cu
Alex-ID
agm003205166
Elements
3
Sites
10
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
243.36
ų
Cell a
3.9124
Å
Cell b
4.9746
Å
Cell c
13.4637
Å
α angle
68.24
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-0.0882
eV/atom
Corrected total energy
-41.4324
eV
Raw total energy
-41.4324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
7.9551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_95_spg11

Decomposition

Y2MgCu2 Y5Mg13Cu5 YMg

Computed at

2021-12-03 20:40:58.492183

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: agm003205166).

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 agm003205166
data_agm003205166
_cell_length_a     3.91241
_cell_length_b     4.97460
_cell_length_c     13.46372
_cell_angle_alpha  68.23678
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.36284
_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
  Cu1 Cu 0.44486 0.60849 0.63797 1.00000
  Cu2 Cu 0.94486 0.39151 0.36203 1.00000
  Mg1 Mg 0.94584 0.05392 0.19718 1.00000
  Mg2 Mg 0.44584 0.94608 0.80282 1.00000
  Mg3 Mg 0.44562 0.24183 0.00888 1.00000
  Mg4 Mg 0.94562 0.75817 0.99112 1.00000
  Y1 Y 0.44562 0.54662 0.20411 1.00000
  Y2 Y 0.94562 0.45338 0.79589 1.00000
  Y3 Y 0.94647 0.16459 0.58607 1.00000
  Y4 Y 0.44647 0.83541 0.41393 1.00000
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