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Tb3Nd3Dy8

Alexandria ALEX

Alex-ID: agm005692768 · Space group: Immm (#71)

Basic Information

Formula
Tb3Nd3Dy8
Alex-ID
agm005692768
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
461.49
ų
Cell a
5.6677
Å
Cell b
9.6971
Å
Cell c
9.6971
Å
α angle
102.06
°
β angle
73.01
°
γ angle
73.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Nd3Dy8
Tb
3.00 · 21.4%
Nd
3.00 · 21.4%
Dy
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1131
eV/atom
Formation energy
0.1086
eV/atom
Corrected total energy
-63.5242
eV
Raw total energy
-63.5242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
21.0399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

TbNd3Dy4 Tb5Nd3 TbDy5

Computed at

2023-06-29 10:30:51.631127

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: agm005692768).

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 agm005692768
data_agm005692768
_cell_length_a     5.66772
_cell_length_b     9.69706
_cell_length_c     9.69710
_cell_angle_alpha  102.06230
_cell_angle_beta   73.00659
_cell_angle_gamma  73.00652
_cell_volume       461.48973
_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 0.79736 0.20292 0.20292 1.00000
  Tb3 Tb 0.20264 0.79708 0.79708 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.81660 0.18340 1.00000
  Nd3 Nd 1.00000 0.18340 0.81660 1.00000
  Dy1 Dy 0.66060 0.11900 0.55970 1.00000
  Dy2 Dy 0.33940 0.88100 0.44030 1.00000
  Dy3 Dy 0.66060 0.55970 0.11900 1.00000
  Dy4 Dy 0.33940 0.44030 0.88100 1.00000
  Dy5 Dy 0.84111 0.76158 0.55633 1.00000
  Dy6 Dy 0.15889 0.23842 0.44367 1.00000
  Dy7 Dy 0.84111 0.55633 0.76158 1.00000
  Dy8 Dy 0.15889 0.44367 0.23842 1.00000
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