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Tb(NdDy)5

Alexandria ALEX

Alex-ID: agm003674546 · Space group: Immm (#71)

Basic Information

Formula
Tb(NdDy)5
Alex-ID
agm003674546
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
374.27
ų
Cell a
6.0151
Å
Cell b
9.9613
Å
Cell c
7.0463
Å
α angle
110.53
°
β angle
90.00
°
γ angle
107.57
°

Composition

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

Energy & Stability

Energy above hull
0.2626
eV/atom
Formation energy
0.2590
eV/atom
Corrected total energy
-48.6642
eV
Raw total energy
-48.6642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
18.6309
Total magnetisation
0.4874
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

Nd3Dy5 TbNd3Dy4 Nd

Computed at

2022-04-09 15:19:28.664382

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: agm003674546).

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 agm003674546
data_agm003674546
_cell_length_a     6.01512
_cell_length_b     9.96135
_cell_length_c     7.04628
_cell_angle_alpha  110.53113
_cell_angle_beta   90.00000
_cell_angle_gamma  107.57313
_cell_volume       374.27378
_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
  Nd1 Nd 0.82413 0.64826 0.06813 1.00000
  Nd2 Nd 0.82420 0.64840 0.57942 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.17580 0.35160 0.42058 1.00000
  Nd5 Nd 0.17587 0.35174 0.93187 1.00000
  Dy1 Dy 0.66913 0.33827 0.17034 1.00000
  Dy2 Dy 0.62285 0.24570 0.62443 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.37715 0.75430 0.37557 1.00000
  Dy5 Dy 0.33087 0.66173 0.82966 1.00000
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