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SrDy2(CuGe)2

Alexandria ALEX

Alex-ID: agm004545962 · Space group: R-3m (#166)

Basic Information

Formula
SrDy2(CuGe)2
Alex-ID
agm004545962
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
159.41
ų
Cell a
4.4028
Å
Cell b
4.4028
Å
Cell c
9.8302
Å
α angle
77.06
°
β angle
77.06
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrDy2(CuGe)2
Sr
1.00 · 14.3%
Dy
2.00 · 28.6%
Cu
2.00 · 28.6%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1383
eV/atom
Formation energy
-0.4472
eV/atom
Corrected total energy
-31.5821
eV
Raw total energy
-31.5821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0822
eV
DOS at Fermi level
2.6068
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

DyCu2 Dy4Ge3 DyCuGe Sr2Ge

Computed at

2022-06-22 02:45:40.591271

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: agm004545962).

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 agm004545962
data_agm004545962
_cell_length_a     4.40279
_cell_length_b     4.40279
_cell_length_c     9.83022
_cell_angle_alpha  77.05936
_cell_angle_beta   77.05936
_cell_angle_gamma  60.00000
_cell_volume       159.41231
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.12927 0.12927 0.61220 1.00000
  Dy2 Dy 0.87073 0.87073 0.38780 1.00000
  Cu1 Cu 0.58702 0.58702 0.23893 1.00000
  Cu2 Cu 0.41298 0.41298 0.76107 1.00000
  Ge1 Ge 0.74714 0.74714 0.75857 1.00000
  Ge2 Ge 0.25286 0.25286 0.24143 1.00000
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