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Dy2(YEr)3

Alexandria ALEX

Alex-ID: agm009353521 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Dy2(YEr)3
Alex-ID
agm009353521
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
251.00
ų
Cell a
10.6199
Å
Cell b
10.6199
Å
Cell c
10.6199
Å
α angle
152.73
°
β angle
152.73
°
γ angle
38.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2(YEr)3
Dy
2.00 · 25.0%
Y
3.00 · 37.5%
Er
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
0.0244
eV/atom
Corrected total energy
-42.0899
eV
Raw total energy
-42.0899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.5138
Total magnetisation
-0.0025
μB

Additional Information

Prototype ID

A2B3C3_56_spg12

Decomposition

Dy5Er4 YEr5 Y5Er

Computed at

2024-05-13 07:31:07.378380

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: agm009353521).

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 agm009353521
data_agm009353521
_cell_length_a     10.61988
_cell_length_b     10.61988
_cell_length_c     10.61988
_cell_angle_alpha  152.73278
_cell_angle_beta   152.72853
_cell_angle_gamma  38.94725
_cell_volume       250.99604
_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 0.74982 0.24982 0.50000 1.00000
  Dy2 Dy 0.25018 0.75018 0.50000 1.00000
  Y1 Y 0.87493 0.87493 0.00000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.12507 0.12507 0.00000 1.00000
  Er1 Er 0.37459 0.37459 0.00000 1.00000
  Er2 Er 0.62541 0.62541 0.00000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
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