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Dy4Y3Er

Alexandria ALEX

Alex-ID: agm017138918 · Space group: C2/m (#12)

Basic Information

Formula
Dy4Y3Er
Alex-ID
agm017138918
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.64
ų
Cell a
12.0169
Å
Cell b
12.0169
Å
Cell c
6.1708
Å
α angle
75.15
°
β angle
104.85
°
γ angle
162.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Y3Er
Dy
4.00 · 50.0%
Y
3.00 · 37.5%
Er
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
0.0046
eV/atom
Corrected total energy
-42.3304
eV
Raw total energy
-42.3304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
9.9408
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_215_spg10

Decomposition

Dy5Y Dy7Er2 Y5Er

Computed at

2025-03-09 09:31:27

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: agm017138918).

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 agm017138918
data_agm017138918
_cell_length_a     12.01686
_cell_length_b     12.01686
_cell_length_c     6.17075
_cell_angle_alpha  75.15184
_cell_angle_beta   104.84816
_cell_angle_gamma  162.92998
_cell_volume       252.63543
_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 0.37524 0.62476 0.04062 1.00000
  Dy2 Dy 0.62476 0.37524 0.95938 1.00000
  Dy3 Dy 0.12430 0.87570 0.45970 1.00000
  Dy4 Dy 0.87570 0.12430 0.54030 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.74981 0.25019 0.74970 1.00000
  Y3 Y 0.25019 0.74981 0.25030 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
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