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Dy12Tm6Th

Alexandria ALEX

Alex-ID: agm006115959 · Space group: R-3m (#166)

Basic Information

Formula
Dy12Tm6Th
Alex-ID
agm006115959
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
616.30
ų
Cell a
8.6644
Å
Cell b
8.6644
Å
Cell c
8.6644
Å
α angle
100.06
°
β angle
100.06
°
γ angle
100.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy12Tm6Th
Dy
12.00 · 63.2%
Tm
6.00 · 31.6%
Th
1.00 · 5.3%

Energy & Stability

Energy above hull
0.2240
eV/atom
Formation energy
0.2181
eV/atom
Corrected total energy
-85.3523
eV
Raw total energy
-85.3523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
36.3492
Total magnetisation
0.0031
μB

Additional Information

Prototype ID

AB6C12_91_spg166

Decomposition

Dy5Tm DyTm5 Tm2Th

Computed at

2023-08-25 17:37:34.116149

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: agm006115959).

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 agm006115959
data_agm006115959
_cell_length_a     8.66441
_cell_length_b     8.66441
_cell_length_c     8.66441
_cell_angle_alpha  100.06337
_cell_angle_beta   100.06337
_cell_angle_gamma  100.06337
_cell_volume       616.29767
_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 0.75642 0.24358 0.50000 1.00000
  Dy2 Dy 0.34556 0.07583 0.34556 1.00000
  Dy3 Dy 0.34556 0.34556 0.07583 1.00000
  Dy4 Dy 0.92417 0.65444 0.65444 1.00000
  Dy5 Dy 0.65444 0.65444 0.92417 1.00000
  Dy6 Dy 0.65444 0.92417 0.65444 1.00000
  Dy7 Dy 0.50000 0.75642 0.24358 1.00000
  Dy8 Dy 0.24358 0.50000 0.75642 1.00000
  Dy9 Dy 0.24358 0.75642 0.50000 1.00000
  Dy10 Dy 0.50000 0.24358 0.75642 1.00000
  Dy11 Dy 0.75642 0.50000 0.24358 1.00000
  Dy12 Dy 0.07583 0.34556 0.34556 1.00000
  Tm1 Tm 0.89378 0.33329 0.89378 1.00000
  Tm2 Tm 0.89378 0.89378 0.33329 1.00000
  Tm3 Tm 0.33329 0.89378 0.89378 1.00000
  Tm4 Tm 0.10622 0.10622 0.66671 1.00000
  Tm5 Tm 0.10622 0.66671 0.10622 1.00000
  Tm6 Tm 0.66671 0.10622 0.10622 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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