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Dy3Y3Er5

Alexandria ALEX

Alex-ID: agm008336136 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Dy3Y3Er5
Alex-ID
agm008336136
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
343.44
ų
Cell a
6.1181
Å
Cell b
7.9069
Å
Cell c
7.9031
Å
α angle
107.43
°
β angle
97.40
°
γ angle
104.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Y3Er5
Dy
3.00 · 27.3%
Y
3.00 · 27.3%
Er
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
0.0242
eV/atom
Corrected total energy
-55.7488
eV
Raw total energy
-55.7488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
15.6266
Total magnetisation
0.0054
μB

Additional Information

Prototype ID

A3B3C5_74_spg8

Decomposition

Dy5Er4 YEr5 Y5Er

Computed at

2024-05-10 20:01:08.274496

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: agm008336136).

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 agm008336136
data_agm008336136
_cell_length_a     6.11806
_cell_length_b     7.90695
_cell_length_c     7.90314
_cell_angle_alpha  107.42952
_cell_angle_beta   97.40222
_cell_angle_gamma  104.97317
_cell_volume       343.44366
_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 0.00002 0.45527 0.99955 1.00000
  Dy2 Dy 0.36339 0.90714 0.27463 1.00000
  Dy3 Dy 0.72599 0.36337 0.54647 1.00000
  Y1 Y 0.45496 0.27387 0.09098 1.00000
  Y2 Y 0.09172 0.81784 0.81714 1.00000
  Y3 Y 0.90802 0.09023 0.18227 1.00000
  Er1 Er 0.18185 0.18287 0.63630 1.00000
  Er2 Er 0.81837 0.72670 0.36382 1.00000
  Er3 Er 0.54499 0.63653 0.90833 1.00000
  Er4 Er 0.27313 0.54595 0.45515 1.00000
  Er5 Er 0.63756 0.00022 0.72536 1.00000
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