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Dy12ErTh6

Alexandria ALEX

Alex-ID: agm006118885 · Space group: R-3m (#166)

Basic Information

Formula
Dy12ErTh6
Alex-ID
agm006118885
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
629.42
ų
Cell a
8.6563
Å
Cell b
8.6563
Å
Cell c
8.6563
Å
α angle
97.68
°
β angle
97.68
°
γ angle
97.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy12ErTh6
Dy
12.00 · 63.2%
Er
1.00 · 5.3%
Th
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1717
eV/atom
Formation energy
0.1615
eV/atom
Corrected total energy
-101.2726
eV
Raw total energy
-101.2726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.6370
Total magnetisation
0.0031
μB

Additional Information

Prototype ID

AB6C12_25_spg166

Decomposition

Dy7Er2 Dy2Th Er2Th

Computed at

2023-08-25 18:16:45.233734

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: agm006118885).

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 agm006118885
data_agm006118885
_cell_length_a     8.65631
_cell_length_b     8.65631
_cell_length_c     8.65631
_cell_angle_alpha  97.68119
_cell_angle_beta   97.68119
_cell_angle_gamma  97.68119
_cell_volume       629.41572
_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 0.58771 0.16704 0.58764 1.00000
  Dy2 Dy 0.16704 0.58764 0.58771 1.00000
  Dy3 Dy 0.58764 0.58771 0.16704 1.00000
  Dy4 Dy 0.41229 0.83296 0.41236 1.00000
  Dy5 Dy 0.83296 0.41236 0.41229 1.00000
  Dy6 Dy 0.41236 0.41229 0.83296 1.00000
  Dy7 Dy 0.26144 0.00005 0.73857 1.00000
  Dy8 Dy 0.26143 0.73856 0.99995 1.00000
  Dy9 Dy 0.99995 0.26143 0.73856 1.00000
  Dy10 Dy 0.73856 0.99995 0.26143 1.00000
  Dy11 Dy 0.73857 0.26144 0.00005 1.00000
  Dy12 Dy 0.00005 0.73857 0.26144 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.13705 0.13716 0.40711 1.00000
  Th2 Th 0.86284 0.59289 0.86295 1.00000
  Th3 Th 0.59289 0.86295 0.86284 1.00000
  Th4 Th 0.86295 0.86284 0.59289 1.00000
  Th5 Th 0.13716 0.40711 0.13705 1.00000
  Th6 Th 0.40711 0.13705 0.13716 1.00000
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