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Dy6Ag3PdRh2

Alexandria ALEX

Alex-ID: agm046529958 · Space group: C2/m (#12)

Basic Information

Formula
Dy6Ag3PdRh2
Alex-ID
agm046529958
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.52
ų
Cell a
7.8699
Å
Cell b
7.8699
Å
Cell c
8.7493
Å
α angle
57.39
°
β angle
122.61
°
γ angle
143.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Ag3PdRh2
Dy
6.00 · 50.0%
Ag
3.00 · 25.0%
Pd
1.00 · 8.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.6059
eV/atom
Corrected total energy
-63.3422
eV
Raw total energy
-63.3422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_436_spg12

Decomposition

Dy2AgRh DyAg DyPd

Computed at

2025-02-06 10:42:55

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: agm046529958).

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 agm046529958
data_agm046529958
_cell_length_a     7.86991
_cell_length_b     7.86991
_cell_length_c     8.74933
_cell_angle_alpha  57.38573
_cell_angle_beta   122.61427
_cell_angle_gamma  143.13846
_cell_volume       267.51699
_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 0.42164 0.57836 0.76599 1.00000
  Dy2 Dy 0.24620 0.75380 0.23085 1.00000
  Dy3 Dy 0.57836 0.42164 0.23401 1.00000
  Dy4 Dy 0.09141 0.90859 0.76817 1.00000
  Dy5 Dy 0.75380 0.24620 0.76915 1.00000
  Dy6 Dy 0.90859 0.09141 0.23183 1.00000
  Ag1 Ag 0.16628 0.83372 0.49765 1.00000
  Ag2 Ag 0.83372 0.16628 0.50235 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.33366 0.66634 0.99929 1.00000
  Rh2 Rh 0.66634 0.33366 0.00071 1.00000
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