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DyEr5Sc

Alexandria ALEX

Alex-ID: agm005756974 · Space group: P2_1/m (#11)

Basic Information

Formula
DyEr5Sc
Alex-ID
agm005756974
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
424.64
ų
Cell a
3.5452
Å
Cell b
9.0069
Å
Cell c
13.5213
Å
α angle
100.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyEr5Sc
Dy
2.00 · 14.3%
Er
10.00 · 71.4%
Sc
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0710
eV/atom
Formation energy
0.0672
eV/atom
Corrected total energy
-66.5580
eV
Raw total energy
-66.5580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
22.0968
Total magnetisation
0.7088
μB

Additional Information

Prototype ID

ABC5_916_spg11

Decomposition

DyEr5 Sc

Computed at

2023-07-15 02:53:49.076292

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: agm005756974).

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 agm005756974
data_agm005756974
_cell_length_a     3.54515
_cell_length_b     9.00690
_cell_length_c     13.52125
_cell_angle_alpha  100.40879
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       424.64005
_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 0.75000 0.12849 0.14911 1.00000
  Dy2 Dy 0.25000 0.87151 0.85089 1.00000
  Er1 Er 0.25000 0.00948 0.36458 1.00000
  Er2 Er 0.75000 0.19028 0.89510 1.00000
  Er3 Er 0.75000 0.32116 0.50771 1.00000
  Er4 Er 0.25000 0.42538 0.08462 1.00000
  Er5 Er 0.25000 0.33810 0.72516 1.00000
  Er6 Er 0.75000 0.66190 0.27484 1.00000
  Er7 Er 0.75000 0.57462 0.91538 1.00000
  Er8 Er 0.25000 0.67884 0.49229 1.00000
  Er9 Er 0.25000 0.80972 0.10490 1.00000
  Er10 Er 0.75000 0.99052 0.63542 1.00000
  Sc1 Sc 0.25000 0.36278 0.31181 1.00000
  Sc2 Sc 0.75000 0.63722 0.68819 1.00000
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