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Tb2(Dy2Th)3

Alexandria ALEX

Alex-ID: agm005598024 · Space group: R-3m (#166)

Basic Information

Formula
Tb2(Dy2Th)3
Alex-ID
agm005598024
Elements
3
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
348.69
ų
Cell a
3.5659
Å
Cell b
3.5659
Å
Cell c
31.7309
Å
α angle
86.78
°
β angle
86.78
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(Dy2Th)3
Tb
2.00 · 18.2%
Dy
6.00 · 54.5%
Th
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
0.0250
eV/atom
Corrected total energy
-58.8792
eV
Raw total energy
-58.8792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
15.6769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_170_spg166

Decomposition

Tb3Dy3Th2 TbDy5 DyTh

Computed at

2023-06-13 00:45:36.702795

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: agm005598024).

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 agm005598024
data_agm005598024
_cell_length_a     3.56594
_cell_length_b     3.56594
_cell_length_c     31.73093
_cell_angle_alpha  86.77885
_cell_angle_beta   86.77885
_cell_angle_gamma  60.00000
_cell_volume       348.69432
_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 0.54543 0.54543 0.36370 1.00000
  Tb2 Tb 0.45457 0.45457 0.63630 1.00000
  Dy1 Dy 0.90987 0.90987 0.27038 1.00000
  Dy2 Dy 0.09013 0.09013 0.72962 1.00000
  Dy3 Dy 0.81813 0.81813 0.54561 1.00000
  Dy4 Dy 0.18187 0.18187 0.45439 1.00000
  Dy5 Dy 0.63652 0.63652 0.09045 1.00000
  Dy6 Dy 0.36348 0.36348 0.90955 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.72720 0.72720 0.81841 1.00000
  Th3 Th 0.27280 0.27280 0.18159 1.00000
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