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Tb6NdDy

Alexandria ALEX

Alex-ID: agm005779955 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb6NdDy
Alex-ID
agm005779955
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.57
ų
Cell a
6.0790
Å
Cell b
6.0790
Å
Cell c
9.4047
Å
α angle
86.83
°
β angle
117.80
°
γ angle
111.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6NdDy
Tb
6.00 · 75.0%
Nd
1.00 · 12.5%
Dy
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3745
eV/atom
Formation energy
0.3697
eV/atom
Corrected total energy
-34.2122
eV
Raw total energy
-34.2122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
11.1984
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_458_spg12

Decomposition

Tb5Dy Tb5Nd3 TbDy5

Computed at

2023-07-25 00:13:58.175597

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: agm005779955).

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 agm005779955
data_agm005779955
_cell_length_a     6.07900
_cell_length_b     6.07900
_cell_length_c     9.40473
_cell_angle_alpha  86.83232
_cell_angle_beta   117.80306
_cell_angle_gamma  111.33844
_cell_volume       283.57129
_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 0.36869 0.45815 0.30206 1.00000
  Tb2 Tb 0.84391 0.93337 0.30206 1.00000
  Tb3 Tb 0.15609 0.06663 0.69794 1.00000
  Tb4 Tb 0.63131 0.54185 0.69794 1.00000
  Tb5 Tb 0.70357 0.37261 0.07618 1.00000
  Tb6 Tb 0.29643 0.62739 0.92382 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
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