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Dy6Tm12Sc

Alexandria ALEX

Alex-ID: agm006114898 · Space group: R-3m (#166)

Basic Information

Formula
Dy6Tm12Sc
Alex-ID
agm006114898
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
599.16
ų
Cell a
8.5323
Å
Cell b
8.5323
Å
Cell c
8.5323
Å
α angle
98.36
°
β angle
98.36
°
γ angle
98.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Tm12Sc
Dy
6.00 · 31.6%
Tm
12.00 · 63.2%
Sc
1.00 · 5.3%

Energy & Stability

Energy above hull
0.2323
eV/atom
Formation energy
0.2257
eV/atom
Corrected total energy
-83.3235
eV
Raw total energy
-83.3235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.2540
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

Dy5Tm DyTm5 Sc

Computed at

2023-08-26 13:05:59.496427

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: agm006114898).

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 agm006114898
data_agm006114898
_cell_length_a     8.53229
_cell_length_b     8.53229
_cell_length_c     8.53229
_cell_angle_alpha  98.35897
_cell_angle_beta   98.35897
_cell_angle_gamma  98.35897
_cell_volume       599.16203
_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 0.90383 0.33872 0.90383 1.00000
  Dy2 Dy 0.90383 0.90383 0.33872 1.00000
  Dy3 Dy 0.33872 0.90383 0.90383 1.00000
  Dy4 Dy 0.09617 0.09617 0.66128 1.00000
  Dy5 Dy 0.09617 0.66128 0.09617 1.00000
  Dy6 Dy 0.66128 0.09617 0.09617 1.00000
  Tm1 Tm 0.75706 0.24294 0.50000 1.00000
  Tm2 Tm 0.35397 0.08319 0.35397 1.00000
  Tm3 Tm 0.35397 0.35397 0.08319 1.00000
  Tm4 Tm 0.91681 0.64603 0.64603 1.00000
  Tm5 Tm 0.64603 0.64603 0.91681 1.00000
  Tm6 Tm 0.64603 0.91681 0.64603 1.00000
  Tm7 Tm 0.50000 0.75706 0.24294 1.00000
  Tm8 Tm 0.24294 0.50000 0.75706 1.00000
  Tm9 Tm 0.24294 0.75706 0.50000 1.00000
  Tm10 Tm 0.50000 0.24294 0.75706 1.00000
  Tm11 Tm 0.75706 0.50000 0.24294 1.00000
  Tm12 Tm 0.08319 0.35397 0.35397 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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