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DyYEr4

Alexandria ALEX

Alex-ID: agm077779583 · Space group: C2/c (#15)

Basic Information

Formula
DyYEr4
Alex-ID
agm077779583
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
371.23
ų
Cell a
6.1346
Å
Cell b
6.1346
Å
Cell c
11.9303
Å
α angle
75.12
°
β angle
104.88
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyYEr4
Dy
2.00 · 16.7%
Y
2.00 · 16.7%
Er
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
0.0067
eV/atom
Corrected total energy
-58.5564
eV
Raw total energy
-58.5564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
16.2741
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_4181_spg15

Decomposition

Dy5Er4 YEr5 Y5Er

Computed at

2025-03-02 05:41:30

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: agm077779583).

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 agm077779583
data_agm077779583
_cell_length_a     6.13461
_cell_length_b     6.13461
_cell_length_c     11.93035
_cell_angle_alpha  75.11864
_cell_angle_beta   104.88136
_cell_angle_gamma  120.03136
_cell_volume       371.22578
_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 0.91778 0.91778 0.25000 1.00000
  Dy2 Dy 0.08222 0.08222 0.75000 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.16689 0.33384 0.99981 1.00000
  Er2 Er 0.83311 0.66616 0.00019 1.00000
  Er3 Er 0.33384 0.16689 0.50019 1.00000
  Er4 Er 0.66616 0.83311 0.49981 1.00000
  Er5 Er 0.41809 0.75027 0.75000 1.00000
  Er6 Er 0.58191 0.24973 0.25000 1.00000
  Er7 Er 0.75027 0.41809 0.75000 1.00000
  Er8 Er 0.24973 0.58191 0.25000 1.00000
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