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Tb(PrDy)5

Alexandria ALEX

Alex-ID: agm003674620 · Space group: Immm (#71)

Basic Information

Formula
Tb(PrDy)5
Alex-ID
agm003674620
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
378.96
ų
Cell a
6.0429
Å
Cell b
10.0026
Å
Cell c
7.0786
Å
α angle
110.64
°
β angle
90.00
°
γ angle
107.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(PrDy)5
Tb
1.00 · 9.1%
Pr
5.00 · 45.5%
Dy
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2603
eV/atom
Formation energy
0.2563
eV/atom
Corrected total energy
-48.7519
eV
Raw total energy
-48.7519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
18.4332
Total magnetisation
0.3846
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

PrDy5 Tb2Pr3Dy Pr

Computed at

2022-04-09 16:16:24.668795

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: agm003674620).

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 agm003674620
data_agm003674620
_cell_length_a     6.04291
_cell_length_b     10.00263
_cell_length_c     7.07858
_cell_angle_alpha  110.64492
_cell_angle_beta   90.00000
_cell_angle_gamma  107.58173
_cell_volume       378.95544
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.82457 0.64913 0.06846 1.00000
  Pr2 Pr 0.82463 0.64926 0.58012 1.00000
  Pr3 Pr 0.50000 0.00000 0.00000 1.00000
  Pr4 Pr 0.17537 0.35074 0.41988 1.00000
  Pr5 Pr 0.17543 0.35087 0.93154 1.00000
  Dy1 Dy 0.66905 0.33810 0.16967 1.00000
  Dy2 Dy 0.62210 0.24420 0.62288 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.37790 0.75580 0.37712 1.00000
  Dy5 Dy 0.33095 0.66190 0.83033 1.00000
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