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Dy3Fe3CuGe2

Alexandria ALEX

Alex-ID: agm002272050 · Space group: P-62m (#189)

Basic Information

Formula
Dy3Fe3CuGe2
Alex-ID
agm002272050
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
166.22
ų
Cell a
4.1966
Å
Cell b
6.7628
Å
Cell c
6.7628
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Fe3CuGe2
Ge
2.00 · 22.2%
Fe
3.00 · 33.3%
Cu
1.00 · 11.1%
Dy
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1352
eV/atom
Formation energy
-0.3422
eV/atom
Corrected total energy
-55.6738
eV
Raw total energy
-55.6738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
3.8647
Total magnetisation
5.9292
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

DyCu2 Dy4Ge3 DyCuGe Fe

Computed at

2018-10-01 17:14:22

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: agm002272050).

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 agm002272050
data_agm002272050
_cell_length_a     4.19656
_cell_length_b     6.76280
_cell_length_c     6.76280
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.21785
_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
  Ge1 Ge 0.50000 0.33333 0.66667 1.00000
  Ge2 Ge 0.50000 0.66667 0.33333 1.00000
  Fe1 Fe 0.50000 0.79265 0.79265 1.00000
  Fe2 Fe 0.50000 0.20735 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.20735 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.00000 1.00000 0.59604 1.00000
  Dy2 Dy 0.00000 0.59604 1.00000 1.00000
  Dy3 Dy 0.00000 0.40396 0.40396 1.00000
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