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Y2MgCoCu

Alexandria ALEX

Alex-ID: agm048194751 · Space group: P2_1/m (#11)

Basic Information

Formula
Y2MgCoCu
Alex-ID
agm048194751
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
220.64
ų
Cell a
7.5608
Å
Cell b
3.9087
Å
Cell c
7.6020
Å
α angle
90.00
°
β angle
100.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2MgCoCu
Y
4.00 · 40.0%
Mg
2.00 · 20.0%
Co
2.00 · 20.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-0.1812
eV/atom
Corrected total energy
-53.4213
eV
Raw total energy
-53.4213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0587
eV
DOS at Fermi level
8.6443
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD2_28_spg11

Decomposition

Y2MgCo2 Y2MgCu2

Computed at

2024-12-08 15:42:05

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: agm048194751).

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 agm048194751
data_agm048194751
_cell_length_a     7.56077
_cell_length_b     3.90871
_cell_length_c     7.60204
_cell_angle_alpha  90.00000
_cell_angle_beta   100.85913
_cell_angle_gamma  90.00000
_cell_volume       220.63905
_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 0.10428 0.75000 0.32614 1.00000
  Y2 Y 0.29128 0.75000 0.91969 1.00000
  Y3 Y 0.89572 0.25000 0.67386 1.00000
  Y4 Y 0.70872 0.25000 0.08031 1.00000
  Mg1 Mg 0.40359 0.25000 0.60606 1.00000
  Mg2 Mg 0.59641 0.75000 0.39394 1.00000
  Co1 Co 0.07207 0.25000 0.04269 1.00000
  Co2 Co 0.92793 0.75000 0.95731 1.00000
  Cu1 Cu 0.36837 0.25000 0.23078 1.00000
  Cu2 Cu 0.63163 0.75000 0.76922 1.00000
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