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Tb2SmDy6

Alexandria ALEX

Alex-ID: agm033146777 · Space group: C2/m (#12)

Basic Information

Formula
Tb2SmDy6
Alex-ID
agm033146777
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.41
ų
Cell a
9.4860
Å
Cell b
9.4860
Å
Cell c
9.5268
Å
α angle
64.78
°
β angle
115.22
°
γ angle
158.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2SmDy6
Tb
2.00 · 22.2%
Sm
1.00 · 11.1%
Dy
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-0.0015
eV/atom
Corrected total energy
-41.6237
eV
Raw total energy
-41.6237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_319_spg71

Decomposition

Tb5Dy Tb(SmDy3)2 TbDy5

Computed at

2025-01-07 01:41:41

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: agm033146777).

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 agm033146777
data_agm033146777
_cell_length_a     9.48600
_cell_length_b     9.48600
_cell_length_c     9.52676
_cell_angle_alpha  64.77603
_cell_angle_beta   115.22397
_cell_angle_gamma  158.23296
_cell_volume       286.40581
_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 0.85192 0.14808 0.33339 1.00000
  Tb2 Tb 0.14808 0.85192 0.66661 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.33281 0.66719 0.99939 1.00000
  Dy2 Dy 0.66719 0.33281 0.00061 1.00000
  Dy3 Dy 0.81452 0.18548 0.66589 1.00000
  Dy4 Dy 0.18548 0.81452 0.33411 1.00000
  Dy5 Dy 0.51884 0.48116 0.33431 1.00000
  Dy6 Dy 0.48116 0.51884 0.66569 1.00000
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