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Dy12Er6Th

Alexandria ALEX

Alex-ID: agm006116083 · Space group: R-3m (#166)

Basic Information

Formula
Dy12Er6Th
Alex-ID
agm006116083
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
618.84
ų
Cell a
8.6739
Å
Cell b
8.6739
Å
Cell c
8.6739
Å
α angle
99.99
°
β angle
99.99
°
γ angle
99.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy12Er6Th
Dy
12.00 · 63.2%
Er
6.00 · 31.6%
Th
1.00 · 5.3%

Energy & Stability

Energy above hull
0.2244
eV/atom
Formation energy
0.2192
eV/atom
Corrected total energy
-85.8788
eV
Raw total energy
-85.8788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
35.8835
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C12_91_spg166

Decomposition

Dy5Er4 Dy7Er2 Er2Th

Computed at

2023-08-25 18:13:38.913389

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: agm006116083).

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 agm006116083
data_agm006116083
_cell_length_a     8.67388
_cell_length_b     8.67388
_cell_length_c     8.67388
_cell_angle_alpha  99.99148
_cell_angle_beta   99.99148
_cell_angle_gamma  99.99148
_cell_volume       618.84177
_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 0.75633 0.24367 0.50000 1.00000
  Dy2 Dy 0.34613 0.07601 0.34613 1.00000
  Dy3 Dy 0.34613 0.34613 0.07601 1.00000
  Dy4 Dy 0.92399 0.65387 0.65387 1.00000
  Dy5 Dy 0.65387 0.65387 0.92399 1.00000
  Dy6 Dy 0.65387 0.92399 0.65387 1.00000
  Dy7 Dy 0.50000 0.75633 0.24367 1.00000
  Dy8 Dy 0.24367 0.50000 0.75633 1.00000
  Dy9 Dy 0.24367 0.75633 0.50000 1.00000
  Dy10 Dy 0.50000 0.24367 0.75633 1.00000
  Dy11 Dy 0.75633 0.50000 0.24367 1.00000
  Dy12 Dy 0.07601 0.34613 0.34613 1.00000
  Er1 Er 0.89396 0.33399 0.89396 1.00000
  Er2 Er 0.89396 0.89396 0.33399 1.00000
  Er3 Er 0.33399 0.89396 0.89396 1.00000
  Er4 Er 0.10604 0.10604 0.66601 1.00000
  Er5 Er 0.10604 0.66601 0.10604 1.00000
  Er6 Er 0.66601 0.10604 0.10604 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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