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Dy4YSc2

Alexandria ALEX

Alex-ID: agm005876473 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Dy4YSc2
Alex-ID
agm005876473
Elements
3
Sites
14
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
441.51
ų
Cell a
5.5310
Å
Cell b
8.9345
Å
Cell c
8.9345
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4YSc2
Dy
8.00 · 57.1%
Y
2.00 · 14.3%
Sc
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2729
eV/atom
Formation energy
0.2714
eV/atom
Corrected total energy
-71.2825
eV
Raw total energy
-71.2825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.0404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_119_spg136

Decomposition

Dy5Y DyY5 Sc

Computed at

2023-10-15 17:43:39

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: agm005876473).

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 agm005876473
data_agm005876473
_cell_length_a     5.53100
_cell_length_b     8.93445
_cell_length_c     8.93445
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00000
_cell_volume       441.50877
_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 1.00000 0.13694 0.39489 1.00000
  Dy2 Dy 0.00000 0.86306 0.60511 1.00000
  Dy3 Dy 0.50000 0.10511 0.63694 1.00000
  Dy4 Dy 0.50000 0.89489 0.36306 1.00000
  Dy5 Dy 0.50000 0.36306 0.89489 1.00000
  Dy6 Dy 0.50000 0.63694 0.10511 1.00000
  Dy7 Dy 1.00000 0.39489 0.13694 1.00000
  Dy8 Dy 0.00000 0.60511 0.86306 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 1.00000 0.18903 0.81097 1.00000
  Sc2 Sc 0.00000 0.81097 0.18903 1.00000
  Sc3 Sc 0.50000 0.68903 0.68903 1.00000
  Sc4 Sc 0.50000 0.31097 0.31097 1.00000
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