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Dy7YEr4

Alexandria ALEX

Alex-ID: agm065101097 · Space group: P-1 (#2)

Basic Information

Formula
Dy7YEr4
Alex-ID
agm065101097
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
375.19
ų
Cell a
6.1649
Å
Cell b
7.1316
Å
Cell c
8.7778
Å
α angle
90.00
°
β angle
103.54
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy7YEr4
Dy
7.00 · 58.3%
Y
1.00 · 8.3%
Er
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
0.0006
eV/atom
Corrected total energy
-56.9339
eV
Raw total energy
-56.9339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
16.7436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_524_spg2

Decomposition

Dy5Er4 Dy7Er2 Y5Er

Computed at

2025-01-07 05:57:15

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: agm065101097).

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 agm065101097
data_agm065101097
_cell_length_a     6.16494
_cell_length_b     7.13157
_cell_length_c     8.77778
_cell_angle_alpha  90.00215
_cell_angle_beta   103.54472
_cell_angle_gamma  90.01657
_cell_volume       375.18795
_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 0.49965 0.75026 0.00017 1.00000
  Dy2 Dy 0.50035 0.24974 0.99983 1.00000
  Dy3 Dy 0.72121 0.75011 0.66471 1.00000
  Dy4 Dy 0.27879 0.24989 0.33529 1.00000
  Dy5 Dy 0.22164 0.49984 0.66616 1.00000
  Dy6 Dy 0.00000 0.50000 0.00000 1.00000
  Dy7 Dy 0.77836 0.50016 0.33384 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.27828 0.75046 0.33468 1.00000
  Er2 Er 0.72172 0.24954 0.66532 1.00000
  Er3 Er 0.22226 0.99988 0.66520 1.00000
  Er4 Er 0.77774 0.00012 0.33480 1.00000
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