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Dy2ErAl2

Alexandria ALEX

Alex-ID: agm012397556 · Space group: Immm (#71)

Basic Information

Formula
Dy2ErAl2
Alex-ID
agm012397556
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
128.41
ų
Cell a
5.7655
Å
Cell b
5.7655
Å
Cell c
5.7655
Å
α angle
131.12
°
β angle
110.37
°
γ angle
89.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2ErAl2
Dy
2.00 · 40.0%
Er
1.00 · 20.0%
Al
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-0.3150
eV/atom
Corrected total energy
-22.8362
eV
Raw total energy
-22.8362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
5.3143
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C2_219_spg12

Decomposition

DyErAl DyAl

Computed at

2025-02-04 06:31:01

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: agm012397556).

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 agm012397556
data_agm012397556
_cell_length_a     5.76547
_cell_length_b     5.76547
_cell_length_c     5.76547
_cell_angle_alpha  131.11964
_cell_angle_beta   110.36732
_cell_angle_gamma  89.67508
_cell_volume       128.41165
_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 0.19670 0.19670 0.00000 1.00000
  Dy2 Dy 0.80330 0.80330 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Al1 Al 0.19991 0.50000 0.69991 1.00000
  Al2 Al 0.80009 0.50000 0.30009 1.00000
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