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DyY3Er4

Alexandria ALEX

Alex-ID: agm017692644 · Space group: Pmn2_1 (#31)

Basic Information

Formula
DyY3Er4
Alex-ID
agm017692644
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
506.96
ų
Cell a
6.2569
Å
Cell b
7.2407
Å
Cell c
11.1900
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY3Er4
Dy
2.00 · 12.5%
Y
6.00 · 37.5%
Er
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
0.0005
eV/atom
Corrected total energy
-84.4814
eV
Raw total energy
-84.4814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
27.4666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1241_spg31

Decomposition

Dy5Er4 YEr5 Y5Er

Computed at

2025-01-17 01:08:40

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: agm017692644).

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 agm017692644
data_agm017692644
_cell_length_a     6.25686
_cell_length_b     7.24073
_cell_length_c     11.19003
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       506.95517
_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 0.77384 0.87626 0.50000 1.00000
  Dy2 Dy 0.27384 0.12374 0.00000 1.00000
  Y1 Y 0.77025 0.37369 0.50000 1.00000
  Y2 Y 0.10675 0.37380 0.25068 1.00000
  Y3 Y 0.60675 0.62620 0.24932 1.00000
  Y4 Y 0.27025 0.62631 0.00000 1.00000
  Y5 Y 0.60675 0.62620 0.75068 1.00000
  Y6 Y 0.10675 0.37380 0.74932 1.00000
  Er1 Er 0.27496 0.12307 0.50000 1.00000
  Er2 Er 0.27141 0.62681 0.50000 1.00000
  Er3 Er 0.10545 0.87620 0.25088 1.00000
  Er4 Er 0.60545 0.12380 0.24912 1.00000
  Er5 Er 0.77141 0.37319 0.00000 1.00000
  Er6 Er 0.77496 0.87693 0.00000 1.00000
  Er7 Er 0.60545 0.12380 0.75088 1.00000
  Er8 Er 0.10545 0.87620 0.74912 1.00000
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