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Dy4YEr10

Alexandria ALEX

Alex-ID: agm005998384 · Space group: I4/m (#87)

Basic Information

Formula
Dy4YEr10
Alex-ID
agm005998384
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
555.48
ų
Cell a
7.6230
Å
Cell b
9.3486
Å
Cell c
9.3486
Å
α angle
80.43
°
β angle
65.94
°
γ angle
65.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4YEr10
Dy
4.00 · 26.7%
Y
1.00 · 6.7%
Er
10.00 · 66.7%

Energy & Stability

Energy above hull
0.7449
eV/atom
Formation energy
0.7400
eV/atom
Corrected total energy
-59.4066
eV
Raw total energy
-59.4066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4247
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Dy5Er4 YEr5 DyEr5

Computed at

2023-08-08 19:47:36.569720

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: agm005998384).

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 agm005998384
data_agm005998384
_cell_length_a     7.62298
_cell_length_b     9.34863
_cell_length_c     9.34863
_cell_angle_alpha  80.43166
_cell_angle_beta   65.93921
_cell_angle_gamma  65.93921
_cell_volume       555.48213
_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 0.39977 0.80049 0.39997 1.00000
  Dy2 Dy 0.79974 0.60003 0.80049 1.00000
  Dy3 Dy 0.20026 0.39997 0.19951 1.00000
  Dy4 Dy 0.60023 0.19951 0.60003 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.25000 0.50000 0.50000 1.00000
  Er2 Er 0.64902 0.30122 0.89893 1.00000
  Er3 Er 0.04976 0.10107 0.30122 1.00000
  Er4 Er 0.45206 0.89893 0.69878 1.00000
  Er5 Er 0.84916 0.69878 0.10107 1.00000
  Er6 Er 0.35098 0.69878 0.10107 1.00000
  Er7 Er 0.75000 0.50000 0.50000 1.00000
  Er8 Er 0.15084 0.30122 0.89893 1.00000
  Er9 Er 0.54794 0.10107 0.30122 1.00000
  Er10 Er 0.95024 0.89893 0.69878 1.00000
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