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Dy7ScFe3

Alexandria ALEX

Alex-ID: agm012845196 · Space group: Cm (#8)

Basic Information

Formula
Dy7ScFe3
Alex-ID
agm012845196
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
284.32
ų
Cell a
7.1962
Å
Cell b
7.1962
Å
Cell c
8.9261
Å
α angle
52.31
°
β angle
52.31
°
γ angle
60.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy7ScFe3
Dy
7.00 · 63.6%
Sc
1.00 · 9.1%
Fe
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1737
eV/atom
Formation energy
0.0886
eV/atom
Corrected total energy
-62.9716
eV
Raw total energy
-62.9716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
11.5571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_23_spg8

Decomposition

ScFe2 Dy DyFe2

Computed at

2024-06-27 12:06:18.704278

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: agm012845196).

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 agm012845196
data_agm012845196
_cell_length_a     7.19623
_cell_length_b     7.19623
_cell_length_c     8.92605
_cell_angle_alpha  52.31357
_cell_angle_beta   52.31357
_cell_angle_gamma  60.56099
_cell_volume       284.32144
_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 0.34063 0.34063 0.92050 1.00000
  Dy2 Dy 0.29786 0.29786 0.58354 1.00000
  Dy3 Dy 0.86849 0.86849 0.91926 1.00000
  Dy4 Dy 0.29374 0.78980 0.08785 1.00000
  Dy5 Dy 0.78980 0.29374 0.08785 1.00000
  Dy6 Dy 0.36630 0.87746 0.41368 1.00000
  Dy7 Dy 0.87746 0.36630 0.41368 1.00000
  Sc1 Sc 0.74666 0.74666 0.59785 1.00000
  Fe1 Fe 0.02582 0.02582 0.32423 1.00000
  Fe2 Fe 0.63745 0.03011 0.71705 1.00000
  Fe3 Fe 0.03011 0.63745 0.71705 1.00000
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