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Tb12DyTh6

Alexandria ALEX

Alex-ID: agm006118897 · Space group: R-3m (#166)

Basic Information

Formula
Tb12DyTh6
Alex-ID
agm006118897
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
635.83
ų
Cell a
8.6851
Å
Cell b
8.6851
Å
Cell c
8.6851
Å
α angle
97.66
°
β angle
97.66
°
γ angle
97.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12DyTh6
Tb
12.00 · 63.2%
Dy
1.00 · 5.3%
Th
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1739
eV/atom
Formation energy
0.1654
eV/atom
Corrected total energy
-101.5830
eV
Raw total energy
-101.5830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.1673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_231_spg166

Decomposition

TbDyTh2 Tb5Dy Tb2Th

Computed at

2023-08-30 01:05:07.679132

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: agm006118897).

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 agm006118897
data_agm006118897
_cell_length_a     8.68508
_cell_length_b     8.68508
_cell_length_c     8.68508
_cell_angle_alpha  97.65917
_cell_angle_beta   97.65917
_cell_angle_gamma  97.65917
_cell_volume       635.83059
_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
  Tb1 Tb 0.58685 0.16761 0.58667 1.00000
  Tb2 Tb 0.16761 0.58667 0.58685 1.00000
  Tb3 Tb 0.58667 0.58685 0.16761 1.00000
  Tb4 Tb 0.41315 0.83239 0.41333 1.00000
  Tb5 Tb 0.83239 0.41333 0.41315 1.00000
  Tb6 Tb 0.41333 0.41315 0.83239 1.00000
  Tb7 Tb 0.26177 0.00004 0.73826 1.00000
  Tb8 Tb 0.26174 0.73823 0.99996 1.00000
  Tb9 Tb 0.99996 0.26174 0.73823 1.00000
  Tb10 Tb 0.73823 0.99996 0.26174 1.00000
  Tb11 Tb 0.73826 0.26177 0.00004 1.00000
  Tb12 Tb 0.00004 0.73826 0.26177 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.13696 0.13706 0.40676 1.00000
  Th2 Th 0.86294 0.59324 0.86304 1.00000
  Th3 Th 0.59324 0.86304 0.86294 1.00000
  Th4 Th 0.86304 0.86294 0.59324 1.00000
  Th5 Th 0.13706 0.40676 0.13696 1.00000
  Th6 Th 0.40676 0.13696 0.13706 1.00000
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