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Dy5ErCd3

Alexandria ALEX

Alex-ID: agm003567366 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Dy5ErCd3
Alex-ID
agm003567366
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
502.40
ų
Cell a
6.9105
Å
Cell b
9.1625
Å
Cell c
9.1623
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5ErCd3
Dy
10.00 · 55.6%
Er
2.00 · 11.1%
Cd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
-0.1864
eV/atom
Corrected total energy
-64.0602
eV
Raw total energy
-64.0602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
9.8555
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Dy2Cd DyErCd

Computed at

2022-03-24 19:14:57.299069

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: agm003567366).

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 agm003567366
data_agm003567366
_cell_length_a     6.91045
_cell_length_b     9.16253
_cell_length_c     9.16228
_cell_angle_alpha  120.00092
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       502.40247
_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 0.00000 0.66667 0.33334 1.00000
  Dy2 Dy 0.50000 0.33333 0.66666 1.00000
  Dy3 Dy 0.00000 0.33333 0.66666 1.00000
  Dy4 Dy 0.50000 0.66667 0.33334 1.00000
  Dy5 Dy 0.75000 0.66729 0.66730 1.00000
  Dy6 Dy 0.75000 1.00000 0.33270 1.00000
  Dy7 Dy 0.75000 0.33269 1.00000 1.00000
  Dy8 Dy 0.25000 0.33271 0.33270 1.00000
  Dy9 Dy 0.25000 0.00000 0.66730 1.00000
  Dy10 Dy 0.25000 0.66731 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.75000 0.33328 0.33328 1.00000
  Cd2 Cd 0.75000 0.00000 0.66672 1.00000
  Cd3 Cd 0.75000 0.66667 0.00000 1.00000
  Cd4 Cd 0.25000 0.66672 0.66672 1.00000
  Cd5 Cd 0.25000 1.00000 0.33328 1.00000
  Cd6 Cd 0.25000 0.33333 1.00000 1.00000
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