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TbNd5Dy3

Alexandria ALEX

Alex-ID: agm005960804 · Space group: C2/c (#15)

Basic Information

Formula
TbNd5Dy3
Alex-ID
agm005960804
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
614.07
ų
Cell a
6.7824
Å
Cell b
12.1965
Å
Cell c
11.6689
Å
α angle
136.03
°
β angle
90.00
°
γ angle
106.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd5Dy3
Tb
2.00 · 11.1%
Nd
10.00 · 55.6%
Dy
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1751
eV/atom
Formation energy
0.1721
eV/atom
Corrected total energy
-81.5138
eV
Raw total energy
-81.5137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.7639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_372_spg15

Decomposition

TbNd3Dy4 Tb5Nd3 Nd

Computed at

2023-08-01 05:15:45.428673

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: agm005960804).

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 agm005960804
data_agm005960804
_cell_length_a     6.78242
_cell_length_b     12.19650
_cell_length_c     11.66887
_cell_angle_alpha  136.03076
_cell_angle_beta   90.00000
_cell_angle_gamma  106.14372
_cell_volume       614.06855
_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 0.75968 0.00000 0.75000 1.00000
  Tb2 Tb 0.24032 0.00000 0.25000 1.00000
  Nd1 Nd 0.31200 0.00000 0.75000 1.00000
  Nd2 Nd 0.74151 0.65712 0.00147 1.00000
  Nd3 Nd 0.61257 0.22094 0.16950 1.00000
  Nd4 Nd 0.25849 0.34288 0.99853 1.00000
  Nd5 Nd 0.39163 0.77906 0.33050 1.00000
  Nd6 Nd 0.68800 0.00000 0.25000 1.00000
  Nd7 Nd 0.91561 0.65712 0.50147 1.00000
  Nd8 Nd 0.08439 0.34288 0.49853 1.00000
  Nd9 Nd 0.60837 0.22094 0.66950 1.00000
  Nd10 Nd 0.38743 0.77906 0.83050 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.35746 0.52152 0.39461 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.64254 0.47848 0.60539 1.00000
  Dy5 Dy 0.16407 0.52152 0.89461 1.00000
  Dy6 Dy 0.83593 0.47848 0.10539 1.00000
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