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Dy3Y8Er

Alexandria ALEX

Alex-ID: agm050498975 · Space group: C2 (#5)

Basic Information

Formula
Dy3Y8Er
Alex-ID
agm050498975
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
382.44
ų
Cell a
6.1968
Å
Cell b
6.1968
Å
Cell c
11.5007
Å
α angle
90.00
°
β angle
90.00
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Y8Er
Dy
3.00 · 25.0%
Y
8.00 · 66.7%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
0.0072
eV/atom
Corrected total energy
-69.9919
eV
Raw total energy
-69.9919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
17.2883
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C8_943_spg5

Decomposition

Dy5Y DyY5 Y5Er

Computed at

2025-02-26 15:42:42

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: agm050498975).

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 agm050498975
data_agm050498975
_cell_length_a     6.19677
_cell_length_b     6.19677
_cell_length_c     11.50071
_cell_angle_alpha  89.99669
_cell_angle_beta   90.00331
_cell_angle_gamma  59.99439
_cell_volume       382.43830
_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 0.83435 0.50075 0.24968 1.00000
  Dy2 Dy 0.50075 0.83435 0.75032 1.00000
  Dy3 Dy 0.16684 0.16684 0.50000 1.00000
  Y1 Y 0.50031 0.16560 0.24969 1.00000
  Y2 Y 0.50072 0.50072 0.00000 1.00000
  Y3 Y 0.16542 0.83470 0.24969 1.00000
  Y4 Y 0.83470 0.16542 0.75031 1.00000
  Y5 Y 0.16686 0.16686 0.00000 1.00000
  Y6 Y 0.83296 0.83296 0.50000 1.00000
  Y7 Y 0.50071 0.50071 0.50000 1.00000
  Y8 Y 0.16560 0.50031 0.75031 1.00000
  Er1 Er 0.83300 0.83300 0.00000 1.00000
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