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Y2MgCu2

Alexandria ALEX

Alex-ID: agm005506472 · Space group: Ibam (#72)

Basic Information

Formula
Y2MgCu2
Alex-ID
agm005506472
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
229.67
ų
Cell a
7.1552
Å
Cell b
7.1552
Å
Cell c
7.1552
Å
α angle
133.90
°
β angle
115.38
°
γ angle
82.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2MgCu2
Y
4.00 · 40.0%
Mg
2.00 · 20.0%
Cu
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1616
eV/atom
Formation energy
-0.0625
eV/atom
Corrected total energy
-46.3057
eV
Raw total energy
-46.3057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
7.9087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1135_spg72

Decomposition

Y2MgCu2

Computed at

2023-03-20 07:27:49.604912

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: agm005506472).

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 agm005506472
data_agm005506472
_cell_length_a     7.15518
_cell_length_b     7.15518
_cell_length_c     7.15518
_cell_angle_alpha  133.90216
_cell_angle_beta   115.38345
_cell_angle_gamma  82.98650
_cell_volume       229.66816
_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 0.97612 0.32795 0.64817 1.00000
  Y2 Y 0.02388 0.67205 0.35183 1.00000
  Y3 Y 0.32022 0.17205 0.14817 1.00000
  Y4 Y 0.67978 0.82795 0.85183 1.00000
  Mg1 Mg 0.50000 0.75000 0.25000 1.00000
  Mg2 Mg 0.50000 0.25000 0.75000 1.00000
  Cu1 Cu 0.87516 0.08669 0.78848 1.00000
  Cu2 Cu 0.12484 0.91331 0.21152 1.00000
  Cu3 Cu 0.70179 0.41331 0.28848 1.00000
  Cu4 Cu 0.29821 0.58669 0.71152 1.00000
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