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Dy8ErSc2

Alexandria ALEX

Alex-ID: agm003522366 · Space group: C2/m (#12)

Basic Information

Formula
Dy8ErSc2
Alex-ID
agm003522366
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.79
ų
Cell a
5.7609
Å
Cell b
9.0794
Å
Cell c
9.0794
Å
α angle
121.71
°
β angle
105.60
°
γ angle
105.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8ErSc2
Dy
8.00 · 72.7%
Er
1.00 · 9.1%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1742
eV/atom
Formation energy
0.1730
eV/atom
Corrected total energy
-52.1527
eV
Raw total energy
-52.1527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_279_spg12

Decomposition

Dy7Er2 Dy Sc

Computed at

2022-03-17 12:47:20.140215

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: agm003522366).

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 agm003522366
data_agm003522366
_cell_length_a     5.76090
_cell_length_b     9.07941
_cell_length_c     9.07941
_cell_angle_alpha  121.71306
_cell_angle_beta   105.60255
_cell_angle_gamma  105.60255
_cell_volume       336.79343
_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 0.82386 0.90339 0.66187 1.00000
  Dy2 Dy 0.82386 0.66187 0.90339 1.00000
  Dy3 Dy 0.29260 0.56993 0.56993 1.00000
  Dy4 Dy 0.50000 0.79246 0.20754 1.00000
  Dy5 Dy 0.50000 0.20754 0.79246 1.00000
  Dy6 Dy 0.70740 0.43007 0.43007 1.00000
  Dy7 Dy 0.17614 0.33813 0.09661 1.00000
  Dy8 Dy 0.17614 0.09661 0.33813 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.31025 0.68975 1.00000
  Sc2 Sc 0.00000 0.68975 0.31025 1.00000
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