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Dy2Er3In

Alexandria ALEX

Alex-ID: agm003408596 · Space group: Immm (#71)

Basic Information

Formula
Dy2Er3In
Alex-ID
agm003408596
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
183.71
ų
Cell a
6.3849
Å
Cell b
5.7032
Å
Cell c
6.6162
Å
α angle
115.53
°
β angle
118.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Er3In
Dy
2.00 · 33.3%
Er
3.00 · 50.0%
In
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4099
eV/atom
Formation energy
0.2347
eV/atom
Corrected total energy
-24.2574
eV
Raw total energy
-24.2574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
8.7641
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB2C3_873_spg71

Decomposition

DyErIn DyEr5 Dy2In

Computed at

2022-02-13 09:56:07.416645

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: agm003408596).

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 agm003408596
data_agm003408596
_cell_length_a     6.38487
_cell_length_b     5.70324
_cell_length_c     6.61618
_cell_angle_alpha  115.53148
_cell_angle_beta   118.85009
_cell_angle_gamma  90.00000
_cell_volume       183.70506
_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 0.81692 0.44084 0.63384 1.00000
  Dy2 Dy 0.18308 0.80700 0.36616 1.00000
  Er1 Er 0.00000 0.12414 0.00000 1.00000
  Er2 Er 0.34406 0.46774 0.68812 1.00000
  Er3 Er 0.65594 0.77962 0.31188 1.00000
  In1 In 0.50000 0.12360 1.00000 1.00000
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