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Y5(Mg2Cu)2

Alexandria ALEX

Alex-ID: agm012128231 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Y5(Mg2Cu)2
Alex-ID
agm012128231
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
548.88
ų
Cell a
3.6367
Å
Cell b
8.1892
Å
Cell c
18.4302
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5(Mg2Cu)2
Y
10.00 · 45.5%
Mg
8.00 · 36.4%
Cu
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.1528
eV/atom
Corrected total energy
-97.3890
eV
Raw total energy
-97.3890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
24.9569
Total magnetisation
-0.0058
μB

Additional Information

Prototype ID

A2B4C5_1413_spg55

Decomposition

Y2MgCu2 YMg

Computed at

2024-11-15 09:08:03.356781

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: agm012128231).

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 agm012128231
data_agm012128231
_cell_length_a     3.63672
_cell_length_b     8.18918
_cell_length_c     18.43022
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       548.88464
_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 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Y3 Y 0.50000 0.74464 0.71839 1.00000
  Y4 Y 0.50000 0.25536 0.28161 1.00000
  Y5 Y 0.50000 0.24464 0.78161 1.00000
  Y6 Y 0.50000 0.75536 0.21839 1.00000
  Y7 Y 0.50000 0.88211 0.91318 1.00000
  Y8 Y 0.50000 0.11789 0.08682 1.00000
  Y9 Y 0.50000 0.38211 0.58682 1.00000
  Y10 Y 0.50000 0.61789 0.41318 1.00000
  Mg1 Mg 0.00000 0.79353 0.06635 1.00000
  Mg2 Mg 0.00000 0.20647 0.93365 1.00000
  Mg3 Mg 0.00000 0.29353 0.43365 1.00000
  Mg4 Mg 0.00000 0.70647 0.56635 1.00000
  Mg5 Mg 0.00000 0.93412 0.34982 1.00000
  Mg6 Mg 0.00000 0.06588 0.65018 1.00000
  Mg7 Mg 0.00000 0.43412 0.15018 1.00000
  Mg8 Mg 0.00000 0.56588 0.84982 1.00000
  Cu1 Cu 0.00000 0.96372 0.79989 1.00000
  Cu2 Cu 0.00000 0.03628 0.20011 1.00000
  Cu3 Cu 0.00000 0.46372 0.70011 1.00000
  Cu4 Cu 0.00000 0.53628 0.29989 1.00000
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