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Dy3Er8Sc3

Alexandria ALEX

Alex-ID: agm005691285 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Er8Sc3
Alex-ID
agm005691285
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
417.86
ų
Cell a
5.3849
Å
Cell b
11.5013
Å
Cell c
8.6333
Å
α angle
55.57
°
β angle
71.83
°
γ angle
76.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Er8Sc3
Dy
3.00 · 21.4%
Er
8.00 · 57.1%
Sc
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1298
eV/atom
Formation energy
0.1265
eV/atom
Corrected total energy
-67.5382
eV
Raw total energy
-67.5382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
25.2002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_62_spg12

Decomposition

Dy5Er4 DyEr5 Sc

Computed at

2023-06-29 15:18:36.289069

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: agm005691285).

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 agm005691285
data_agm005691285
_cell_length_a     5.38491
_cell_length_b     11.50125
_cell_length_c     8.63331
_cell_angle_alpha  55.56517
_cell_angle_beta   71.82805
_cell_angle_gamma  76.46149
_cell_volume       417.86131
_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 0.50002 0.00000 0.00000 1.00000
  Dy2 Dy 0.96655 0.74743 0.31947 1.00000
  Dy3 Dy 0.03346 0.25257 0.68053 1.00000
  Er1 Er 0.66735 0.26496 0.40034 1.00000
  Er2 Er 0.33264 0.73504 0.59966 1.00000
  Er3 Er 0.61763 0.68645 0.07828 1.00000
  Er4 Er 0.38236 0.31355 0.92172 1.00000
  Er5 Er 0.74028 0.90448 0.61496 1.00000
  Er6 Er 0.25972 0.09552 0.38504 1.00000
  Er7 Er 0.82582 0.51046 0.83787 1.00000
  Er8 Er 0.17415 0.48954 0.16213 1.00000
  Sc1 Sc 0.50001 0.50000 0.50000 1.00000
  Sc2 Sc 0.87165 0.11475 0.14195 1.00000
  Sc3 Sc 0.12836 0.88525 0.85805 1.00000
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