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DyY2ErAl2

Alexandria ALEX

Alex-ID: agm051908962 · Space group: Pmc2_1 (#26)

Basic Information

Formula
DyY2ErAl2
Alex-ID
agm051908962
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
315.64
ų
Cell a
5.0949
Å
Cell b
6.5536
Å
Cell c
9.4533
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY2ErAl2
Dy
2.00 · 16.7%
Y
4.00 · 33.3%
Er
2.00 · 16.7%
Al
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-0.3047
eV/atom
Corrected total energy
-62.8235
eV
Raw total energy
-62.8235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
9.5402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_280_spg26

Decomposition

DyErAl Y2Al

Computed at

2024-11-14 01:09:31.993257

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: agm051908962).

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 agm051908962
data_agm051908962
_cell_length_a     5.09485
_cell_length_b     6.55364
_cell_length_c     9.45332
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       315.64462
_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 0.00000 0.19480 0.17540 1.00000
  Dy2 Dy 0.00000 0.69480 0.82460 1.00000
  Y1 Y 0.00000 0.03499 0.54089 1.00000
  Y2 Y 0.50000 0.32080 0.67872 1.00000
  Y3 Y 0.00000 0.53499 0.45911 1.00000
  Y4 Y 0.50000 0.82080 0.32128 1.00000
  Er1 Er 0.50000 0.98060 0.95881 1.00000
  Er2 Er 0.50000 0.48060 0.04119 1.00000
  Al1 Al 0.50000 0.30013 0.35294 1.00000
  Al2 Al 0.00000 0.21428 0.85353 1.00000
  Al3 Al 0.50000 0.80013 0.64706 1.00000
  Al4 Al 0.00000 0.71428 0.14647 1.00000
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