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DyMg(GaCu)2

Alexandria ALEX

Alex-ID: agm004744239 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
DyMg(GaCu)2
Alex-ID
agm004744239
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
106.57
ų
Cell a
4.2481
Å
Cell b
4.2481
Å
Cell c
6.8191
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyMg(GaCu)2
Dy
1.00 · 16.7%
Mg
1.00 · 16.7%
Ga
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-0.3642
eV/atom
Corrected total energy
-22.7624
eV
Raw total energy
-22.7623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_308_spg164

Decomposition

Dy2Ga3Cu Mg2GaCu3

Computed at

2022-07-11 09:16:01.116170

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: agm004744239).

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 agm004744239
data_agm004744239
_cell_length_a     4.24806
_cell_length_b     4.24806
_cell_length_c     6.81908
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       106.57091
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.66667 0.33333 0.72472 1.00000
  Ga2 Ga 0.33333 0.66667 0.27528 1.00000
  Cu1 Cu 0.66667 0.33333 0.29787 1.00000
  Cu2 Cu 0.33333 0.66667 0.70213 1.00000
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