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Dy6Zn3PtRh2

Alexandria ALEX

Alex-ID: agm044008255 · Space group: C2/m (#12)

Basic Information

Formula
Dy6Zn3PtRh2
Alex-ID
agm044008255
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.63
ų
Cell a
4.9786
Å
Cell b
7.8199
Å
Cell c
7.8719
Å
α angle
66.24
°
β angle
71.60
°
γ angle
71.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Zn3PtRh2
Dy
6.00 · 50.0%
Zn
3.00 · 25.0%
Pt
1.00 · 8.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-0.6745
eV/atom
Corrected total energy
-60.3414
eV
Raw total energy
-60.3414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
7.0782
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_436_spg12

Decomposition

DyZnRh Dy2ZnPt Dy5Rh3 DyZn2

Computed at

2025-03-01 00:57:52

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: agm044008255).

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 agm044008255
data_agm044008255
_cell_length_a     4.97864
_cell_length_b     7.81992
_cell_length_c     7.87189
_cell_angle_alpha  66.24243
_cell_angle_beta   71.59556
_cell_angle_gamma  71.43614
_cell_volume       259.62657
_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 0.91234 0.76193 0.41403 1.00000
  Dy2 Dy 0.75296 0.23737 0.25570 1.00000
  Dy3 Dy 0.08766 0.23807 0.58597 1.00000
  Dy4 Dy 0.57920 0.76135 0.08010 1.00000
  Dy5 Dy 0.24704 0.76263 0.74430 1.00000
  Dy6 Dy 0.42080 0.23865 0.91990 1.00000
  Zn1 Zn 0.16762 0.49588 0.16743 1.00000
  Zn2 Zn 0.83238 0.50412 0.83257 1.00000
  Zn3 Zn 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.33050 0.00159 0.33705 1.00000
  Rh2 Rh 0.66950 0.99841 0.66295 1.00000
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