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Dy6Er2Cd

Alexandria ALEX

Alex-ID: agm005680150 · Space group: C2/c (#15)

Basic Information

Formula
Dy6Er2Cd
Alex-ID
agm005680150
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
553.25
ų
Cell a
5.7613
Å
Cell b
11.6058
Å
Cell c
11.6058
Å
α angle
48.01
°
β angle
75.02
°
γ angle
75.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Er2Cd
Dy
12.00 · 66.7%
Er
4.00 · 22.2%
Cd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1421
eV/atom
Formation energy
0.0674
eV/atom
Corrected total energy
-74.1305
eV
Raw total energy
-74.1305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
20.9874
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C6_1999_spg15

Decomposition

Dy5Er4 Dy7Er2 Dy2Cd

Computed at

2023-07-06 21:29:52.929674

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: agm005680150).

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 agm005680150
data_agm005680150
_cell_length_a     5.76135
_cell_length_b     11.60577
_cell_length_c     11.60577
_cell_angle_alpha  48.01422
_cell_angle_beta   75.01925
_cell_angle_gamma  75.01932
_cell_volume       553.24704
_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 0.38795 0.71994 0.56590 1.00000
  Dy2 Dy 0.11205 0.43410 0.28006 1.00000
  Dy3 Dy 0.61205 0.28006 0.43410 1.00000
  Dy4 Dy 0.88795 0.56590 0.71994 1.00000
  Dy5 Dy 0.88703 0.92343 0.33557 1.00000
  Dy6 Dy 0.61297 0.66443 0.07657 1.00000
  Dy7 Dy 0.11297 0.07657 0.66443 1.00000
  Dy8 Dy 0.38703 0.33557 0.92343 1.00000
  Dy9 Dy 0.04875 0.82429 0.06997 1.00000
  Dy10 Dy 0.45125 0.93003 0.17571 1.00000
  Dy11 Dy 0.95125 0.17571 0.93003 1.00000
  Dy12 Dy 0.54875 0.06997 0.82429 1.00000
  Er1 Er 0.21097 0.65698 0.89837 1.00000
  Er2 Er 0.28903 0.10163 0.34302 1.00000
  Er3 Er 0.78903 0.34302 0.10163 1.00000
  Er4 Er 0.71097 0.89837 0.65698 1.00000
  Cd1 Cd 0.25000 0.56434 0.43566 1.00000
  Cd2 Cd 0.75000 0.43566 0.56434 1.00000
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