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Pr6Dy2Cd

Alexandria ALEX

Alex-ID: agm005680042 · Space group: P-1 (#2)

Basic Information

Formula
Pr6Dy2Cd
Alex-ID
agm005680042
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
605.74
ų
Cell a
6.4720
Å
Cell b
6.4872
Å
Cell c
16.3817
Å
α angle
116.99
°
β angle
88.05
°
γ angle
98.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Dy2Cd
Pr
12.00 · 66.7%
Dy
4.00 · 22.2%
Cd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0711
eV/atom
Formation energy
-0.0013
eV/atom
Corrected total energy
-77.6933
eV
Raw total energy
-77.6933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
21.6941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2008_spg2

Decomposition

Dy2Cd Pr

Computed at

2023-07-06 18:36:28.390823

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: agm005680042).

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 agm005680042
data_agm005680042
_cell_length_a     6.47199
_cell_length_b     6.48720
_cell_length_c     16.38167
_cell_angle_alpha  116.98807
_cell_angle_beta   88.04784
_cell_angle_gamma  98.49432
_cell_volume       605.73992
_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
  Pr1 Pr 0.23495 0.37987 0.49922 1.00000
  Pr2 Pr 0.61034 0.73582 0.97148 1.00000
  Pr3 Pr 0.76505 0.62013 0.50078 1.00000
  Pr4 Pr 0.38966 0.26418 0.02852 1.00000
  Pr5 Pr 0.11318 0.70401 0.86950 1.00000
  Pr6 Pr 0.33208 0.98595 0.57745 1.00000
  Pr7 Pr 0.88682 0.29599 0.13050 1.00000
  Pr8 Pr 0.66792 0.01405 0.42255 1.00000
  Pr9 Pr 0.12545 0.80467 0.10583 1.00000
  Pr10 Pr 0.13274 0.77477 0.33654 1.00000
  Pr11 Pr 0.87456 0.19533 0.89417 1.00000
  Pr12 Pr 0.86726 0.22523 0.66346 1.00000
  Dy1 Dy 0.46792 0.35666 0.27930 1.00000
  Dy2 Dy 0.60981 0.79515 0.19709 1.00000
  Dy3 Dy 0.53208 0.64334 0.72070 1.00000
  Dy4 Dy 0.39019 0.20485 0.80291 1.00000
  Cd1 Cd 0.96825 0.23098 0.30836 1.00000
  Cd2 Cd 0.03175 0.76902 0.69164 1.00000
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