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YMgCu2

Alexandria ALEX

Alex-ID: agm005490010 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
YMgCu2
Alex-ID
agm005490010
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
154.90
ų
Cell a
10.2702
Å
Cell b
10.2702
Å
Cell c
4.3954
Å
α angle
90.00
°
β angle
90.00
°
γ angle
160.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YMgCu2
Y
2.00 · 25.0%
Mg
2.00 · 25.0%
Cu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1460
eV/atom
Formation energy
-0.0498
eV/atom
Corrected total energy
-33.1531
eV
Raw total energy
-33.1531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_51_spg63

Decomposition

Y2MgCu2 Y5Mg13Cu5 YMgCu4

Computed at

2023-03-19 02:09:16.401235

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: agm005490010).

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 agm005490010
data_agm005490010
_cell_length_a     10.27019
_cell_length_b     10.27019
_cell_length_c     4.39545
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.48087
_cell_volume       154.90476
_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 0.41764 0.58236 0.75000 1.00000
  Y2 Y 0.58236 0.41764 0.25000 1.00000
  Mg1 Mg 0.16666 0.83334 0.75000 1.00000
  Mg2 Mg 0.83334 0.16666 0.25000 1.00000
  Cu1 Cu 0.76621 0.23379 0.75000 1.00000
  Cu2 Cu 0.23379 0.76621 0.25000 1.00000
  Cu3 Cu 0.03425 0.96575 0.75000 1.00000
  Cu4 Cu 0.96575 0.03425 0.25000 1.00000
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