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Dy3YEr4

Alexandria ALEX

Alex-ID: agm017667522 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
Dy3YEr4
Alex-ID
agm017667522
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
504.45
ų
Cell a
6.2485
Å
Cell b
7.2263
Å
Cell c
11.1718
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3YEr4
Dy
6.00 · 37.5%
Y
2.00 · 12.5%
Er
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
0.0022
eV/atom
Corrected total energy
-77.0156
eV
Raw total energy
-77.0156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
26.6288
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C4_381_spg31

Decomposition

Dy5Er4 YEr5 Y5Er

Computed at

2025-02-03 09:59:56

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: agm017667522).

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 agm017667522
data_agm017667522
_cell_length_a     6.24847
_cell_length_b     7.22631
_cell_length_c     11.17181
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       504.44562
_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 0.22838 0.37448 0.50000 1.00000
  Dy2 Dy 0.89504 0.37516 0.74883 1.00000
  Dy3 Dy 0.39504 0.62484 0.75117 1.00000
  Dy4 Dy 0.72838 0.62552 0.00000 1.00000
  Dy5 Dy 0.39504 0.62484 0.24883 1.00000
  Dy6 Dy 0.89504 0.37516 0.25117 1.00000
  Y1 Y 0.22719 0.87538 0.50000 1.00000
  Y2 Y 0.72719 0.12462 0.00000 1.00000
  Er1 Er 0.72655 0.12497 0.50000 1.00000
  Er2 Er 0.72686 0.62526 0.50000 1.00000
  Er3 Er 0.89288 0.87505 0.74935 1.00000
  Er4 Er 0.39288 0.12495 0.75065 1.00000
  Er5 Er 0.22686 0.37474 0.00000 1.00000
  Er6 Er 0.22655 0.87503 0.00000 1.00000
  Er7 Er 0.39288 0.12495 0.24935 1.00000
  Er8 Er 0.89288 0.87505 0.25065 1.00000
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