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Dy3(Tm2Sc)2

Alexandria ALEX

Alex-ID: agm003333114 · Space group: C2/c (#15)

Basic Information

Formula
Dy3(Tm2Sc)2
Alex-ID
agm003333114
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
533.84
ų
Cell a
6.5986
Å
Cell b
11.3857
Å
Cell c
11.3857
Å
α angle
50.62
°
β angle
57.77
°
γ angle
57.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(Tm2Sc)2
Dy
6.00 · 33.3%
Tm
8.00 · 44.4%
Sc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1023
eV/atom
Formation energy
0.0975
eV/atom
Corrected total energy
-86.9654
eV
Raw total energy
-86.9654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
25.1667
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

A2B3C4_520_spg66

Decomposition

Dy5Tm DyTm5 Sc

Computed at

2022-01-30 02:38:11.951702

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: agm003333114).

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 agm003333114
data_agm003333114
_cell_length_a     6.59856
_cell_length_b     11.38567
_cell_length_c     11.38567
_cell_angle_alpha  50.62137
_cell_angle_beta   57.76525
_cell_angle_gamma  57.76525
_cell_volume       533.83583
_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 0.93429 0.10556 0.19890 1.00000
  Dy2 Dy 0.56571 0.80110 0.89444 1.00000
  Dy3 Dy 0.06571 0.89444 0.80110 1.00000
  Dy4 Dy 0.43429 0.19890 0.10556 1.00000
  Dy5 Dy 0.25000 0.51255 0.48745 1.00000
  Dy6 Dy 0.75000 0.48745 0.51255 1.00000
  Tm1 Tm 0.48085 0.83495 0.19842 1.00000
  Tm2 Tm 0.01915 0.80158 0.16505 1.00000
  Tm3 Tm 0.51915 0.16505 0.80158 1.00000
  Tm4 Tm 0.98085 0.19842 0.83495 1.00000
  Tm5 Tm 0.97185 0.18739 0.43494 1.00000
  Tm6 Tm 0.52815 0.56506 0.81261 1.00000
  Tm7 Tm 0.02815 0.81261 0.56506 1.00000
  Tm8 Tm 0.47185 0.43494 0.18739 1.00000
  Sc1 Sc 0.44193 0.12229 0.54755 1.00000
  Sc2 Sc 0.05807 0.45245 0.87771 1.00000
  Sc3 Sc 0.55807 0.87771 0.45245 1.00000
  Sc4 Sc 0.94193 0.54755 0.12229 1.00000
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