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Tb3PrDy8

Alexandria ALEX

Alex-ID: agm013556500 · Space group: Pm (#6)

Basic Information

Formula
Tb3PrDy8
Alex-ID
agm013556500
Elements
3
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
383.84
ų
Cell a
8.8458
Å
Cell b
3.5925
Å
Cell c
12.4256
Å
α angle
90.00
°
β angle
103.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3PrDy8
Tb
3.00 · 25.0%
Pr
1.00 · 8.3%
Dy
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
0.0021
eV/atom
Corrected total energy
-55.4852
eV
Raw total energy
-55.4852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
15.6127
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C8_851_spg6

Decomposition

Tb5Dy Tb2Pr3Dy TbDy5

Computed at

2025-01-19 04:16:37

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: agm013556500).

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 agm013556500
data_agm013556500
_cell_length_a     8.84582
_cell_length_b     3.59252
_cell_length_c     12.42558
_cell_angle_alpha  90.00000
_cell_angle_beta   103.57443
_cell_angle_gamma  90.00000
_cell_volume       383.83933
_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 0.91262 0.00000 0.90267 1.00000
  Tb2 Tb 0.58151 0.00000 0.18070 1.00000
  Tb3 Tb 0.91369 0.50000 0.15377 1.00000
  Pr1 Pr 0.24718 0.00000 0.79124 1.00000
  Dy1 Dy 0.58295 0.50000 0.93108 1.00000
  Dy2 Dy 0.58104 0.00000 0.67933 1.00000
  Dy3 Dy 0.91077 0.50000 0.65096 1.00000
  Dy4 Dy 0.91293 0.00000 0.40256 1.00000
  Dy5 Dy 0.24724 0.50000 0.53870 1.00000
  Dy6 Dy 0.24792 0.00000 0.29175 1.00000
  Dy7 Dy 0.24712 0.50000 0.04401 1.00000
  Dy8 Dy 0.58128 0.50000 0.42979 1.00000
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