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Tb8PrDy3

Alexandria ALEX

Alex-ID: agm017249692 · Space group: Pm (#6)

Basic Information

Formula
Tb8PrDy3
Alex-ID
agm017249692
Elements
3
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
386.60
ų
Cell a
8.8686
Å
Cell b
3.6002
Å
Cell c
12.4547
Å
α angle
90.00
°
β angle
103.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8PrDy3
Tb
8.00 · 66.7%
Pr
1.00 · 8.3%
Dy
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
0.0015
eV/atom
Corrected total energy
-55.6362
eV
Raw total energy
-55.6362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
15.3377
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C8_851_spg6

Decomposition

Tb5Dy Tb2Pr3Dy TbDy5

Computed at

2025-01-25 01:33:11

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: agm017249692).

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 agm017249692
data_agm017249692
_cell_length_a     8.86859
_cell_length_b     3.60020
_cell_length_c     12.45469
_cell_angle_alpha  90.00000
_cell_angle_beta   103.54568
_cell_angle_gamma  90.00000
_cell_volume       386.60060
_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 0.58383 0.50000 0.93187 1.00000
  Tb2 Tb 0.58183 0.00000 0.67991 1.00000
  Tb3 Tb 0.91135 0.50000 0.65165 1.00000
  Tb4 Tb 0.91258 0.00000 0.40185 1.00000
  Tb5 Tb 0.24725 0.50000 0.53885 1.00000
  Tb6 Tb 0.24640 0.00000 0.29094 1.00000
  Tb7 Tb 0.24693 0.50000 0.04389 1.00000
  Tb8 Tb 0.58077 0.50000 0.42899 1.00000
  Pr1 Pr 0.24734 0.00000 0.79158 1.00000
  Dy1 Dy 0.91342 0.00000 0.90359 1.00000
  Dy2 Dy 0.58155 0.00000 0.18042 1.00000
  Dy3 Dy 0.91297 0.50000 0.15303 1.00000
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