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YMg3Cu

Alexandria ALEX

Alex-ID: agm005505271 · Space group: Cmcm (#63)

Basic Information

Formula
YMg3Cu
Alex-ID
agm005505271
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
269.20
ų
Cell a
6.7682
Å
Cell b
6.7682
Å
Cell c
5.9343
Å
α angle
90.00
°
β angle
90.00
°
γ angle
97.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YMg3Cu
Y
2.00 · 20.0%
Mg
6.00 · 60.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4567
eV/atom
Formation energy
0.3097
eV/atom
Corrected total energy
-27.7165
eV
Raw total energy
-27.7165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
6.3821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1753_spg63

Decomposition

Y5Mg16Cu5 Y5Mg13Cu5

Computed at

2023-03-20 07:52:24.742440

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: agm005505271).

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 agm005505271
data_agm005505271
_cell_length_a     6.76817
_cell_length_b     6.76817
_cell_length_c     5.93434
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  97.99238
_cell_volume       269.20021
_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 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.29521 0.70479 0.75000 1.00000
  Mg2 Mg 0.70479 0.29521 0.25000 1.00000
  Mg3 Mg 0.76398 0.60372 0.75000 1.00000
  Mg4 Mg 0.23602 0.39628 0.25000 1.00000
  Mg5 Mg 0.39628 0.23602 0.75000 1.00000
  Mg6 Mg 0.60372 0.76398 0.25000 1.00000
  Cu1 Cu 0.77038 0.22962 0.75000 1.00000
  Cu2 Cu 0.22962 0.77038 0.25000 1.00000
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