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Tb5Nd3Dy

Alexandria ALEX

Alex-ID: agm005960784 · Space group: C2/c (#15)

Basic Information

Formula
Tb5Nd3Dy
Alex-ID
agm005960784
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
614.62
ų
Cell a
6.1847
Å
Cell b
11.0123
Å
Cell c
11.6058
Å
α angle
124.24
°
β angle
90.00
°
γ angle
106.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Nd3Dy
Tb
10.00 · 55.6%
Nd
6.00 · 33.3%
Dy
2.00 · 11.1%

Energy & Stability

Energy above hull
0.3022
eV/atom
Formation energy
0.2975
eV/atom
Corrected total energy
-78.8094
eV
Raw total energy
-78.8094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
22.8700
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_368_spg15

Decomposition

TbNd3Dy4 Tb5Nd3 TbDy5

Computed at

2023-08-01 04:08:40.870102

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: agm005960784).

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 agm005960784
data_agm005960784
_cell_length_a     6.18466
_cell_length_b     11.01227
_cell_length_c     11.60581
_cell_angle_alpha  124.23650
_cell_angle_beta   90.00000
_cell_angle_gamma  106.30843
_cell_volume       614.62247
_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 0.43621 0.00000 0.75000 1.00000
  Tb2 Tb 0.62093 0.64402 0.97904 1.00000
  Tb3 Tb 0.82239 0.27866 0.13366 1.00000
  Tb4 Tb 0.37907 0.35598 0.02096 1.00000
  Tb5 Tb 0.54372 0.72134 0.36634 1.00000
  Tb6 Tb 0.56379 0.00000 0.25000 1.00000
  Tb7 Tb 0.02309 0.64402 0.47904 1.00000
  Tb8 Tb 0.97691 0.35598 0.52096 1.00000
  Tb9 Tb 0.45628 0.27866 0.63366 1.00000
  Tb10 Tb 0.17761 0.72134 0.86634 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.40245 0.36120 0.32842 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.59755 0.63880 0.67158 1.00000
  Nd5 Nd 0.95876 0.36120 0.82842 1.00000
  Nd6 Nd 0.04124 0.63880 0.17158 1.00000
  Dy1 Dy 0.92591 0.00000 0.75000 1.00000
  Dy2 Dy 0.07409 0.00000 0.25000 1.00000
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