Navigation

HEAS Data Platform · Materials Science Database

Dy(Y3Er)2

Alexandria ALEX

Alex-ID: agm005602847 · Space group: C2/c (#15)

Basic Information

Formula
Dy(Y3Er)2
Alex-ID
agm005602847
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
575.47
ų
Cell a
11.0057
Å
Cell b
9.5107
Å
Cell c
9.5107
Å
α angle
75.70
°
β angle
50.67
°
γ angle
50.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(Y3Er)2
Dy
2.00 · 11.1%
Y
12.00 · 66.7%
Er
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
0.0683
eV/atom
Corrected total energy
-103.7869
eV
Raw total energy
-103.7869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.6478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_654_spg15

Decomposition

Dy5Er4 Y5Er

Computed at

2023-07-10 19:06:12.773581

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: agm005602847).

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 agm005602847
data_agm005602847
_cell_length_a     11.00566
_cell_length_b     9.51070
_cell_length_c     9.51070
_cell_angle_alpha  75.70265
_cell_angle_beta   50.67469
_cell_angle_gamma  50.67470
_cell_volume       575.46512
_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 0.25000 0.33286 0.66714 1.00000
  Dy2 Dy 0.75000 0.66714 0.33286 1.00000
  Y1 Y 0.60185 0.39713 0.59456 1.00000
  Y2 Y 0.89815 0.40544 0.60287 1.00000
  Y3 Y 0.39815 0.60287 0.40544 1.00000
  Y4 Y 0.10185 0.59456 0.39713 1.00000
  Y5 Y 0.77871 0.01768 0.33486 1.00000
  Y6 Y 0.72129 0.66514 0.98232 1.00000
  Y7 Y 0.22129 0.98232 0.66514 1.00000
  Y8 Y 0.27871 0.33486 0.01768 1.00000
  Y9 Y 0.32028 0.70776 0.98494 1.00000
  Y10 Y 0.17972 0.01506 0.29224 1.00000
  Y11 Y 0.67972 0.29224 0.01506 1.00000
  Y12 Y 0.82028 0.98494 0.70776 1.00000
  Er1 Er 0.02142 0.75862 0.91465 1.00000
  Er2 Er 0.47858 0.08535 0.24138 1.00000
  Er3 Er 0.97858 0.24138 0.08535 1.00000
  Er4 Er 0.52142 0.91465 0.75862 1.00000
Get direct link