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Dy3Ga7Cu4

Alexandria ALEX

Alex-ID: agm005698618 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Ga7Cu4
Alex-ID
agm005698618
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.44
ų
Cell a
4.2007
Å
Cell b
8.0633
Å
Cell c
8.0766
Å
α angle
71.27
°
β angle
74.93
°
γ angle
74.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Ga7Cu4
Dy
3.00 · 21.4%
Ga
7.00 · 50.0%
Cu
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-0.4563
eV/atom
Corrected total energy
-58.0450
eV
Raw total energy
-58.0450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
4.3437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Dy3(Ga3Cu)2 Dy2Ga5Cu3 Dy3Ga5Cu6

Computed at

2023-06-29 16:16:42.851492

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: agm005698618).

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 agm005698618
data_agm005698618
_cell_length_a     4.20070
_cell_length_b     8.06328
_cell_length_c     8.07665
_cell_angle_alpha  71.27343
_cell_angle_beta   74.92683
_cell_angle_gamma  74.90124
_cell_volume       245.44104
_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 0.31027 0.18669 0.19277 1.00000
  Dy2 Dy 0.68973 0.81331 0.80723 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.33053 0.80221 0.53673 1.00000
  Ga2 Ga 0.50050 0.21357 0.78544 1.00000
  Ga3 Ga 0.84629 0.38610 0.92133 1.00000
  Ga4 Ga 0.66947 0.19779 0.46327 1.00000
  Ga5 Ga 0.15371 0.61390 0.07867 1.00000
  Ga6 Ga 0.00000 0.00000 0.00000 1.00000
  Ga7 Ga 0.49950 0.78643 0.21456 1.00000
  Cu1 Cu 0.65741 0.47064 0.21453 1.00000
  Cu2 Cu 0.34259 0.52936 0.78547 1.00000
  Cu3 Cu 0.86384 0.91047 0.36185 1.00000
  Cu4 Cu 0.13616 0.08953 0.63815 1.00000
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