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Dy2Er3

Alexandria ALEX

Alex-ID: agm033374902 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy2Er3
Alex-ID
agm033374902
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
153.09
ų
Cell a
3.5044
Å
Cell b
3.5044
Å
Cell c
12.7108
Å
α angle
82.05
°
β angle
97.95
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Er3
Dy
2.00 · 40.0%
Er
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
0.0231
eV/atom
Corrected total energy
-22.7808
eV
Raw total energy
-22.7808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1805
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_526_spg123

Decomposition

Dy5Er4 DyEr5

Computed at

2025-04-16 00:30:11

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: agm033374902).

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 agm033374902
data_agm033374902
_cell_length_a     3.50438
_cell_length_b     3.50438
_cell_length_c     12.71079
_cell_angle_alpha  82.05080
_cell_angle_beta   97.94920
_cell_angle_gamma  90.08589
_cell_volume       153.08677
_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 0.19943 0.80057 0.39888 1.00000
  Dy2 Dy 0.80057 0.19943 0.60112 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.40087 0.59913 0.80164 1.00000
  Er3 Er 0.59913 0.40087 0.19836 1.00000
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