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Dy3Y3Er8

Alexandria ALEX

Alex-ID: agm005690733 · Space group: Immm (#71)

Basic Information

Formula
Dy3Y3Er8
Alex-ID
agm005690733
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
442.67
ų
Cell a
5.5693
Å
Cell b
9.5672
Å
Cell c
9.5672
Å
α angle
101.80
°
β angle
73.08
°
γ angle
73.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Y3Er8
Dy
3.00 · 21.4%
Y
3.00 · 21.4%
Er
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1157
eV/atom
Formation energy
0.1104
eV/atom
Corrected total energy
-68.1583
eV
Raw total energy
-68.1582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
21.4492
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Dy5Er4 YEr5 Y5Er

Computed at

2023-06-29 11:31:54.509491

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: agm005690733).

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 agm005690733
data_agm005690733
_cell_length_a     5.56930
_cell_length_b     9.56722
_cell_length_c     9.56720
_cell_angle_alpha  101.79968
_cell_angle_beta   73.07720
_cell_angle_gamma  73.07723
_cell_volume       442.66778
_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 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.79496 0.20503 0.20503 1.00000
  Dy3 Dy 0.20504 0.79497 0.79497 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.81854 0.18146 1.00000
  Y3 Y 1.00000 0.18146 0.81854 1.00000
  Er1 Er 0.65904 0.11951 0.56220 1.00000
  Er2 Er 0.34096 0.88049 0.43780 1.00000
  Er3 Er 0.65904 0.56220 0.11951 1.00000
  Er4 Er 0.34096 0.43780 0.88049 1.00000
  Er5 Er 0.84158 0.76231 0.55461 1.00000
  Er6 Er 0.15842 0.23769 0.44539 1.00000
  Er7 Er 0.84158 0.55461 0.76231 1.00000
  Er8 Er 0.15842 0.44539 0.23769 1.00000
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