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Dy3Mg3Cu4

Alexandria ALEX

Alex-ID: agm008607439 · Space group: Amm2 (#38)

Basic Information

Formula
Dy3Mg3Cu4
Alex-ID
agm008607439
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
206.77
ų
Cell a
7.4044
Å
Cell b
7.4044
Å
Cell c
3.7722
Å
α angle
90.00
°
β angle
90.00
°
γ angle
88.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Mg3Cu4
Dy
3.00 · 30.0%
Mg
3.00 · 30.0%
Cu
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.1795
eV/atom
Corrected total energy
-37.0302
eV
Raw total energy
-37.0302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7918
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Dy2MgCu2 Mg2Cu DyMgCu4

Computed at

2024-03-17 08:44:49.506079

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: agm008607439).

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 agm008607439
data_agm008607439
_cell_length_a     7.40435
_cell_length_b     7.40435
_cell_length_c     3.77222
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  88.83064
_cell_volume       206.76700
_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
  Dy1 Dy 0.16635 0.16635 0.50000 1.00000
  Dy2 Dy 0.33483 0.67483 0.50000 1.00000
  Dy3 Dy 0.67483 0.33483 0.50000 1.00000
  Mg1 Mg 0.99947 0.50929 0.00000 1.00000
  Mg2 Mg 0.50929 0.99947 0.00000 1.00000
  Mg3 Mg 0.82591 0.82591 0.50000 1.00000
  Cu1 Cu 0.37802 0.37802 0.00000 1.00000
  Cu2 Cu 0.63331 0.63331 0.00000 1.00000
  Cu3 Cu 0.86902 0.10896 0.00000 1.00000
  Cu4 Cu 0.10896 0.86902 0.00000 1.00000
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