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Tb(NdDy4)3

Alexandria ALEX

Alex-ID: agm005933652 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb(NdDy4)3
Alex-ID
agm005933652
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
514.06
ų
Cell a
5.0464
Å
Cell b
5.0464
Å
Cell c
20.1857
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(NdDy4)3
Tb
1.00 · 6.3%
Nd
3.00 · 18.8%
Dy
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
0.0214
eV/atom
Corrected total energy
-73.8514
eV
Raw total energy
-73.8514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.9285
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

Nd2Dy7 Nd3Dy5 TbDy5

Computed at

2023-07-23 14:06:39.242094

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: agm005933652).

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 agm005933652
data_agm005933652
_cell_length_a     5.04644
_cell_length_b     5.04644
_cell_length_c     20.18573
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       514.06119
_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 0.00000 0.00000 0.24924 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.00000 0.00000 0.75076 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.24869 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Dy4 Dy 0.50000 0.50000 0.75131 1.00000
  Dy5 Dy 0.50000 0.00000 0.12343 1.00000
  Dy6 Dy 0.50000 0.00000 0.37444 1.00000
  Dy7 Dy 0.50000 0.00000 0.62556 1.00000
  Dy8 Dy 0.50000 0.00000 0.87657 1.00000
  Dy9 Dy 0.00000 0.50000 0.12343 1.00000
  Dy10 Dy 0.00000 0.50000 0.37444 1.00000
  Dy11 Dy 0.00000 0.50000 0.62556 1.00000
  Dy12 Dy 0.00000 0.50000 0.87657 1.00000
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