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DyGe3Pd5

Alexandria ALEX

Alex-ID: agm012396897 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula
DyGe3Pd5
Alex-ID
agm012396897
Elements
3
Sites
54
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
922.19
ų
Cell a
16.4314
Å
Cell b
16.4314
Å
Cell c
3.9440
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyGe3Pd5
Dy
6.00 · 11.1%
Ge
18.00 · 33.3%
Pd
30.00 · 55.6%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-0.6881
eV/atom
Corrected total energy
-303.6751
eV
Raw total energy
-303.6751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.6463
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C5_38_spg176

Decomposition

Dy2Ge7Pd12 Dy6Ge19Pd30 Dy8GePd24

Computed at

2024-11-01 21:22:00.351867

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: agm012396897).

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 agm012396897
data_agm012396897
_cell_length_a     16.43143
_cell_length_b     16.43143
_cell_length_c     3.94401
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       922.18819
_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 0.70846 0.09669 0.25000 1.00000
  Dy2 Dy 0.09669 0.38823 0.75000 1.00000
  Dy3 Dy 0.61177 0.70846 0.75000 1.00000
  Dy4 Dy 0.38823 0.29154 0.25000 1.00000
  Dy5 Dy 0.90331 0.61177 0.25000 1.00000
  Dy6 Dy 0.29154 0.90331 0.75000 1.00000
  Ge1 Ge 0.68199 0.23116 0.75000 1.00000
  Ge2 Ge 0.23116 0.54917 0.25000 1.00000
  Ge3 Ge 0.45083 0.68199 0.25000 1.00000
  Ge4 Ge 0.54917 0.31801 0.75000 1.00000
  Ge5 Ge 0.76884 0.45083 0.75000 1.00000
  Ge6 Ge 0.31801 0.76884 0.25000 1.00000
  Ge7 Ge 0.75005 0.86483 0.25000 1.00000
  Ge8 Ge 0.24995 0.13517 0.75000 1.00000
  Ge9 Ge 0.88522 0.75005 0.75000 1.00000
  Ge10 Ge 0.13517 0.88522 0.25000 1.00000
  Ge11 Ge 0.42921 0.05824 0.25000 1.00000
  Ge12 Ge 0.05824 0.62903 0.75000 1.00000
  Ge13 Ge 0.37097 0.42921 0.75000 1.00000
  Ge14 Ge 0.62903 0.57079 0.25000 1.00000
  Ge15 Ge 0.94176 0.37097 0.25000 1.00000
  Ge16 Ge 0.57079 0.94176 0.75000 1.00000
  Ge17 Ge 0.86483 0.11478 0.75000 1.00000
  Ge18 Ge 0.11478 0.24995 0.25000 1.00000
  Pd1 Pd 0.53946 0.07464 0.75000 1.00000
  Pd2 Pd 0.74030 0.58571 0.75000 1.00000
  Pd3 Pd 0.41429 0.15459 0.75000 1.00000
  Pd4 Pd 0.58571 0.84541 0.25000 1.00000
  Pd5 Pd 0.25970 0.41429 0.25000 1.00000
  Pd6 Pd 0.15459 0.74030 0.25000 1.00000
  Pd7 Pd 0.42819 0.77364 0.75000 1.00000
  Pd8 Pd 0.77364 0.34545 0.25000 1.00000
  Pd9 Pd 0.65455 0.42819 0.25000 1.00000
  Pd10 Pd 0.34545 0.57181 0.75000 1.00000
  Pd11 Pd 0.22636 0.65455 0.75000 1.00000
  Pd12 Pd 0.57181 0.22636 0.25000 1.00000
  Pd13 Pd 0.11094 0.97218 0.75000 1.00000
  Pd14 Pd 0.97218 0.86125 0.25000 1.00000
  Pd15 Pd 0.13875 0.11094 0.25000 1.00000
  Pd16 Pd 0.86125 0.88906 0.75000 1.00000
  Pd17 Pd 0.02782 0.13875 0.75000 1.00000
  Pd18 Pd 0.88906 0.02782 0.25000 1.00000
  Pd19 Pd 0.46482 0.53946 0.25000 1.00000
  Pd20 Pd 0.53518 0.46054 0.75000 1.00000
  Pd21 Pd 0.92536 0.46482 0.75000 1.00000
  Pd22 Pd 0.46054 0.92536 0.25000 1.00000
  Pd23 Pd 0.95391 0.22727 0.25000 1.00000
  Pd24 Pd 0.22727 0.27336 0.75000 1.00000
  Pd25 Pd 0.72664 0.95391 0.75000 1.00000
  Pd26 Pd 0.27336 0.04609 0.25000 1.00000
  Pd27 Pd 0.77273 0.72664 0.25000 1.00000
  Pd28 Pd 0.04609 0.77273 0.75000 1.00000
  Pd29 Pd 0.84541 0.25970 0.75000 1.00000
  Pd30 Pd 0.07464 0.53518 0.25000 1.00000
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