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Dy3Tm3Sc2

Alexandria ALEX

Alex-ID: agm003328056 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Tm3Sc2
Alex-ID
agm003328056
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.83
ų
Cell a
5.3753
Å
Cell b
5.5588
Å
Cell c
8.7493
Å
α angle
107.65
°
β angle
107.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Tm3Sc2
Dy
3.00 · 37.5%
Tm
3.00 · 37.5%
Sc
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0958
eV/atom
Formation energy
0.0916
eV/atom
Corrected total energy
-39.1560
eV
Raw total energy
-39.1560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
16.2149
Total magnetisation
0.0048
μB

Additional Information

Prototype ID

A2B3C3_118_spg71

Decomposition

Dy5Tm DyTm5 Sc

Computed at

2022-01-22 23:50:52.119735

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: agm003328056).

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 agm003328056
data_agm003328056
_cell_length_a     5.37532
_cell_length_b     5.55877
_cell_length_c     8.74931
_cell_angle_alpha  107.64870
_cell_angle_beta   107.88967
_cell_angle_gamma  90.00000
_cell_volume       235.82723
_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 0.86007 0.31584 0.72014 1.00000
  Dy2 Dy 0.13993 0.68416 0.27986 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.36138 0.89941 0.72275 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.63862 0.10059 0.27725 1.00000
  Sc1 Sc 0.75035 0.69444 0.50071 1.00000
  Sc2 Sc 0.24965 0.30556 0.49929 1.00000
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