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Tb3Dy8Th3

Alexandria ALEX

Alex-ID: agm005694934 · Space group: Immm (#71)

Basic Information

Formula
Tb3Dy8Th3
Alex-ID
agm005694934
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
450.77
ų
Cell a
5.6491
Å
Cell b
9.6078
Å
Cell c
9.6078
Å
α angle
102.10
°
β angle
72.91
°
γ angle
72.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Dy8Th3
Tb
3.00 · 21.4%
Dy
8.00 · 57.1%
Th
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1667
eV/atom
Formation energy
0.1573
eV/atom
Corrected total energy
-70.7913
eV
Raw total energy
-70.7913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.9287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Tb3Dy3Th2 TbDy5 DyTh

Computed at

2023-06-29 11:30:16.926555

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: agm005694934).

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 agm005694934
data_agm005694934
_cell_length_a     5.64908
_cell_length_b     9.60784
_cell_length_c     9.60784
_cell_angle_alpha  102.09501
_cell_angle_beta   72.91232
_cell_angle_gamma  72.91233
_cell_volume       450.77381
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.80677 0.19318 0.19318 1.00000
  Tb3 Tb 0.19323 0.80682 0.80682 1.00000
  Dy1 Dy 0.65849 0.11790 0.56549 1.00000
  Dy2 Dy 0.34151 0.88210 0.43451 1.00000
  Dy3 Dy 0.65849 0.56549 0.11790 1.00000
  Dy4 Dy 0.34151 0.43451 0.88210 1.00000
  Dy5 Dy 0.84003 0.76299 0.55666 1.00000
  Dy6 Dy 0.15997 0.23701 0.44334 1.00000
  Dy7 Dy 0.84003 0.55666 0.76299 1.00000
  Dy8 Dy 0.15997 0.44334 0.23701 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.81521 0.18479 1.00000
  Th3 Th 1.00000 0.18479 0.81521 1.00000
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