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Tb6Nd5Dy

Alexandria ALEX

Alex-ID: agm014366000 · Space group: P-31m (#162)

Basic Information

Formula
Tb6Nd5Dy
Alex-ID
agm014366000
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
397.90
ų
Cell a
6.2757
Å
Cell b
6.2757
Å
Cell c
11.6658
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Nd5Dy
Tb
6.00 · 50.0%
Nd
5.00 · 41.7%
Dy
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.0004
eV/atom
Corrected total energy
-56.2639
eV
Raw total energy
-56.2639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
14.2977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_76_spg65

Decomposition

TbNd3Dy4 Tb5Nd3 Nd

Computed at

2024-12-22 12:11:53

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: agm014366000).

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 agm014366000
data_agm014366000
_cell_length_a     6.27574
_cell_length_b     6.27574
_cell_length_c     11.66577
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       397.90070
_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 0.33236 0.24904 1.00000
  Tb2 Tb 0.66764 0.00000 0.75096 1.00000
  Tb3 Tb 0.33236 0.33236 0.75096 1.00000
  Tb4 Tb 0.66764 0.66764 0.24904 1.00000
  Tb5 Tb 0.33236 0.00000 0.24904 1.00000
  Tb6 Tb 0.00000 0.66764 0.75096 1.00000
  Nd1 Nd 0.66667 0.33333 0.50000 1.00000
  Nd2 Nd 0.33333 0.66667 0.00000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.66667 0.33333 0.00000 1.00000
  Nd5 Nd 0.33333 0.66667 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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