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Dy6YEr4

Alexandria ALEX

Alex-ID: agm003662967 · Space group: I-42m (#121)

Basic Information

Formula
Dy6YEr4
Alex-ID
agm003662967
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
371.50
ų
Cell a
7.4868
Å
Cell b
7.4868
Å
Cell c
8.4824
Å
α angle
116.19
°
β angle
116.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6YEr4
Dy
6.00 · 54.5%
Y
1.00 · 9.1%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.4360
eV/atom
Formation energy
0.4320
eV/atom
Corrected total energy
-47.5846
eV
Raw total energy
-47.5846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3341
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Dy5Er4 Dy7Er2 Y5Er

Computed at

2022-04-08 14:40:48.756941

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: agm003662967).

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 agm003662967
data_agm003662967
_cell_length_a     7.48682
_cell_length_b     7.48682
_cell_length_c     8.48244
_cell_angle_alpha  116.18767
_cell_angle_beta   116.18767
_cell_angle_gamma  90.00000
_cell_volume       371.49510
_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 0.92272 0.45004 0.37276 1.00000
  Dy2 Dy 0.45004 0.92272 0.37276 1.00000
  Dy3 Dy 0.54996 0.54996 0.62724 1.00000
  Dy4 Dy 0.00000 0.50000 0.00000 1.00000
  Dy5 Dy 0.07728 0.07728 0.62724 1.00000
  Dy6 Dy 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.08397 0.75765 0.84162 1.00000
  Er2 Er 0.91603 0.91603 0.15838 1.00000
  Er3 Er 0.75765 0.08397 0.84162 1.00000
  Er4 Er 0.24235 0.24235 0.15838 1.00000
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