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Dy4Er5Sc2

Alexandria ALEX

Alex-ID: agm005643603 · Space group: C2/m (#12)

Basic Information

Formula
Dy4Er5Sc2
Alex-ID
agm005643603
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
335.50
ų
Cell a
13.8576
Å
Cell b
13.8576
Å
Cell c
8.4010
Å
α angle
57.46
°
β angle
57.46
°
γ angle
14.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Er5Sc2
Dy
4.00 · 36.4%
Er
5.00 · 45.5%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1108
eV/atom
Formation energy
0.1074
eV/atom
Corrected total energy
-52.7106
eV
Raw total energy
-52.7106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_175_spg12

Decomposition

Dy5Er4 DyEr5 Sc

Computed at

2023-06-25 18:25:27.097858

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: agm005643603).

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 agm005643603
data_agm005643603
_cell_length_a     13.85761
_cell_length_b     13.85761
_cell_length_c     8.40096
_cell_angle_alpha  57.46048
_cell_angle_beta   57.46048
_cell_angle_gamma  14.32889
_cell_volume       335.50264
_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 0.12933 0.12933 0.78197 1.00000
  Dy2 Dy 0.96170 0.96170 0.73052 1.00000
  Dy3 Dy 0.87067 0.87067 0.21803 1.00000
  Dy4 Dy 0.03830 0.03830 0.26948 1.00000
  Er1 Er 0.81639 0.81639 0.88982 1.00000
  Er2 Er 0.18361 0.18361 0.11018 1.00000
  Er3 Er 0.72458 0.72458 0.37817 1.00000
  Er4 Er 0.50000 0.50000 0.00000 1.00000
  Er5 Er 0.27542 0.27542 0.62183 1.00000
  Sc1 Sc 0.58842 0.58842 0.51685 1.00000
  Sc2 Sc 0.41158 0.41158 0.48315 1.00000
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