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DyCuGe2Au

Alexandria ALEX

Alex-ID: agm005016196 · Space group: I-4m2 (#119)

Basic Information

Formula
DyCuGe2Au
Alex-ID
agm005016196
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
93.31
ų
Cell a
4.1948
Å
Cell b
4.1948
Å
Cell c
6.0759
Å
α angle
110.19
°
β angle
110.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyCuGe2Au
Dy
1.00 · 20.0%
Cu
1.00 · 20.0%
Ge
2.00 · 40.0%
Au
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
-0.4511
eV/atom
Corrected total energy
-23.5312
eV
Raw total energy
-23.5312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Dy(CuGe)2 DyGeAu DyAu3 Ge

Computed at

2022-07-04 05:11:28.420489

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: agm005016196).

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 agm005016196
data_agm005016196
_cell_length_a     4.19480
_cell_length_b     4.19480
_cell_length_c     6.07592
_cell_angle_alpha  110.19390
_cell_angle_beta   110.19390
_cell_angle_gamma  90.00000
_cell_volume       93.30814
_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
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.61478 0.61478 0.22956 1.00000
  Ge2 Ge 0.38522 0.38522 0.77044 1.00000
  Au1 Au 0.75000 0.25000 0.50000 1.00000
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