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Dy2Cu2Ge3

Alexandria ALEX

Alex-ID: agm005553283 · Space group: Cmcm (#63)

Basic Information

Formula
Dy2Cu2Ge3
Alex-ID
agm005553283
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
258.18
ų
Cell a
4.2464
Å
Cell b
6.7311
Å
Cell c
9.2790
Å
α angle
90.00
°
β angle
103.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Cu2Ge3
Dy
4.00 · 28.6%
Cu
4.00 · 28.6%
Ge
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-0.6072
eV/atom
Corrected total energy
-71.2592
eV
Raw total energy
-71.2592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0957
eV
DOS at Fermi level
2.1987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_508_spg63

Decomposition

Dy3Ge5 Dy3(CuGe)4 Ge

Computed at

2023-06-05 08:07:29.927249

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: agm005553283).

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 agm005553283
data_agm005553283
_cell_length_a     4.24643
_cell_length_b     6.73106
_cell_length_c     9.27899
_cell_angle_alpha  90.00000
_cell_angle_beta   103.22760
_cell_angle_gamma  90.00000
_cell_volume       258.18472
_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 0.15747 0.25000 0.31494 1.00000
  Dy2 Dy 0.84253 0.75000 0.68506 1.00000
  Dy3 Dy 0.94896 0.25000 0.89792 1.00000
  Dy4 Dy 0.05104 0.75000 0.10208 1.00000
  Cu1 Cu 0.69291 0.94000 0.38582 1.00000
  Cu2 Cu 0.30709 0.06000 0.61418 1.00000
  Cu3 Cu 0.30709 0.44000 0.61418 1.00000
  Cu4 Cu 0.69291 0.56000 0.38582 1.00000
  Ge1 Ge 0.22176 0.75000 0.44352 1.00000
  Ge2 Ge 0.77824 0.25000 0.55648 1.00000
  Ge3 Ge 0.56529 0.43925 0.13058 1.00000
  Ge4 Ge 0.43471 0.56075 0.86942 1.00000
  Ge5 Ge 0.43471 0.93925 0.86942 1.00000
  Ge6 Ge 0.56529 0.06075 0.13058 1.00000
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