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Dy6Y2Er

Alexandria ALEX

Alex-ID: agm005602838 · Space group: C2/m (#12)

Basic Information

Formula
Dy6Y2Er
Alex-ID
agm005602838
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.34
ų
Cell a
3.5477
Å
Cell b
8.6737
Å
Cell c
12.7738
Å
α angle
132.78
°
β angle
82.02
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Y2Er
Dy
6.00 · 66.7%
Y
2.00 · 22.2%
Er
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
0.0205
eV/atom
Corrected total energy
-44.9265
eV
Raw total energy
-44.9265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1803_spg12

Decomposition

Dy5Y Dy7Er2 Y5Er

Computed at

2023-07-12 23:12:31.479011

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: agm005602838).

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 agm005602838
data_agm005602838
_cell_length_a     3.54771
_cell_length_b     8.67374
_cell_length_c     12.77378
_cell_angle_alpha  132.78472
_cell_angle_beta   82.02220
_cell_angle_gamma  90.06763
_cell_volume       283.33621
_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 0.88810 0.55485 0.22331 1.00000
  Dy2 Dy 0.11190 0.44515 0.77669 1.00000
  Dy3 Dy 0.66646 0.66754 0.66711 1.00000
  Dy4 Dy 0.77759 0.11191 0.44530 1.00000
  Dy5 Dy 0.22241 0.88809 0.55470 1.00000
  Dy6 Dy 0.33354 0.33246 0.33289 1.00000
  Y1 Y 0.44438 0.77777 0.11098 1.00000
  Y2 Y 0.55562 0.22223 0.88902 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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