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YMg9Cu2

Alexandria ALEX

Alex-ID: agm005509130 · Space group: R-3m (#166)

Basic Information

Formula
YMg9Cu2
Alex-ID
agm005509130
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
297.36
ų
Cell a
10.8480
Å
Cell b
10.8632
Å
Cell c
10.8632
Å
α angle
30.76
°
β angle
30.80
°
γ angle
30.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YMg9Cu2
Y
1.00 · 8.3%
Mg
9.00 · 75.0%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2626
eV/atom
Formation energy
0.1737
eV/atom
Corrected total energy
-27.0504
eV
Raw total energy
-27.0504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_42_spg166

Decomposition

YMg4Cu Mg2Cu Mg

Computed at

2023-04-16 16:04:52

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: agm005509130).

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 agm005509130
data_agm005509130
_cell_length_a     10.84799
_cell_length_b     10.86325
_cell_length_c     10.86325
_cell_angle_alpha  30.75746
_cell_angle_beta   30.79577
_cell_angle_gamma  30.79577
_cell_volume       297.36206
_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
  Mg1 Mg 0.33385 0.33316 0.33316 1.00000
  Mg2 Mg 0.66615 0.66684 0.66684 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Mg4 Mg 0.08387 0.58370 0.58370 1.00000
  Mg5 Mg 0.58588 0.08227 0.58399 1.00000
  Mg6 Mg 0.58588 0.58399 0.08227 1.00000
  Mg7 Mg 0.91613 0.41630 0.41630 1.00000
  Mg8 Mg 0.41412 0.41601 0.91773 1.00000
  Mg9 Mg 0.41412 0.91773 0.41601 1.00000
  Cu1 Cu 0.09449 0.09218 0.09218 1.00000
  Cu2 Cu 0.90551 0.90782 0.90782 1.00000
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