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Tb6Dy12Er

Alexandria ALEX

Alex-ID: agm006108686 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb6Dy12Er
Alex-ID
agm006108686
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
656.81
ų
Cell a
9.2721
Å
Cell b
9.2721
Å
Cell c
9.2721
Å
α angle
107.38
°
β angle
107.38
°
γ angle
107.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Dy12Er
Tb
6.00 · 31.6%
Dy
12.00 · 63.2%
Er
1.00 · 5.3%

Energy & Stability

Energy above hull
0.4642
eV/atom
Formation energy
0.4592
eV/atom
Corrected total energy
-78.8768
eV
Raw total energy
-78.8768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.7024
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB6C12_228_spg166

Decomposition

Tb2DyEr6 TbDy5 Tb5Dy

Computed at

2023-08-30 01:17:30.635650

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: agm006108686).

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 agm006108686
data_agm006108686
_cell_length_a     9.27206
_cell_length_b     9.27206
_cell_length_c     9.27206
_cell_angle_alpha  107.38228
_cell_angle_beta   107.38227
_cell_angle_gamma  107.38227
_cell_volume       656.81082
_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 0.68060 0.29056 0.68060 1.00000
  Tb2 Tb 0.68060 0.68060 0.29056 1.00000
  Tb3 Tb 0.29056 0.68060 0.68060 1.00000
  Tb4 Tb 0.31940 0.31940 0.70944 1.00000
  Tb5 Tb 0.31940 0.70944 0.31940 1.00000
  Tb6 Tb 0.70944 0.31940 0.31940 1.00000
  Dy1 Dy 0.88809 0.11191 0.50000 1.00000
  Dy2 Dy 0.32764 0.09440 0.32764 1.00000
  Dy3 Dy 0.32764 0.32764 0.09440 1.00000
  Dy4 Dy 0.90560 0.67236 0.67236 1.00000
  Dy5 Dy 0.67236 0.67236 0.90560 1.00000
  Dy6 Dy 0.67236 0.90560 0.67236 1.00000
  Dy7 Dy 0.50000 0.88809 0.11191 1.00000
  Dy8 Dy 0.11191 0.50000 0.88809 1.00000
  Dy9 Dy 0.11191 0.88809 0.50000 1.00000
  Dy10 Dy 0.50000 0.11191 0.88809 1.00000
  Dy11 Dy 0.88809 0.50000 0.11191 1.00000
  Dy12 Dy 0.09440 0.32764 0.32764 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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