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Dy5(ErSc2)2

Alexandria ALEX

Alex-ID: agm005643585 · Space group: P2/m (#10)

Basic Information

Formula
Dy5(ErSc2)2
Alex-ID
agm005643585
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
324.05
ų
Cell a
3.4932
Å
Cell b
8.6777
Å
Cell c
10.7243
Å
α angle
85.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5(ErSc2)2
Dy
5.00 · 45.5%
Er
2.00 · 18.2%
Sc
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
0.1040
eV/atom
Corrected total energy
-56.3267
eV
Raw total energy
-56.3267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2143
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B4C5_662_spg10

Decomposition

Dy5Er4 Dy7Er2 Sc

Computed at

2023-06-22 12:55:45.663355

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: agm005643585).

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 agm005643585
data_agm005643585
_cell_length_a     3.49325
_cell_length_b     8.67771
_cell_length_c     10.72428
_cell_angle_alpha  85.41497
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       324.04896
_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 0.45224 0.33384 1.00000
  Dy2 Dy 0.00000 0.85311 0.13300 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.00000 0.14689 0.86700 1.00000
  Dy5 Dy 0.00000 0.54776 0.66616 1.00000
  Er1 Er 0.00000 0.92494 0.63610 1.00000
  Er2 Er 0.00000 0.07506 0.36390 1.00000
  Sc1 Sc 0.50000 0.24610 0.57429 1.00000
  Sc2 Sc 0.50000 0.79861 0.86999 1.00000
  Sc3 Sc 0.50000 0.75390 0.42571 1.00000
  Sc4 Sc 0.50000 0.20139 0.13001 1.00000
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