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Tb5(NdDy)2

Alexandria ALEX

Alex-ID: agm009283375 · Space group: C2/m (#12)

Basic Information

Formula
Tb5(NdDy)2
Alex-ID
agm009283375
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.42
ų
Cell a
6.2044
Å
Cell b
6.2044
Å
Cell c
10.7454
Å
α angle
73.24
°
β angle
73.24
°
γ angle
48.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(NdDy)2
Tb
5.00 · 55.6%
Nd
2.00 · 22.2%
Dy
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
0.0182
eV/atom
Corrected total energy
-41.7497
eV
Raw total energy
-41.7497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_277_spg12

Decomposition

Tb5Dy Tb5Nd3 TbDy5

Computed at

2024-05-04 13:32:47.753702

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: agm009283375).

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 agm009283375
data_agm009283375
_cell_length_a     6.20442
_cell_length_b     6.20442
_cell_length_c     10.74540
_cell_angle_alpha  73.23972
_cell_angle_beta   73.23972
_cell_angle_gamma  48.16697
_cell_volume       292.42301
_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 0.33180 0.33180 0.89041 1.00000
  Tb2 Tb 0.66820 0.66820 0.10959 1.00000
  Tb3 Tb 0.66723 0.66723 0.44430 1.00000
  Tb4 Tb 0.33277 0.33277 0.55570 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00054 0.00054 0.33143 1.00000
  Nd2 Nd 0.99946 0.99946 0.66857 1.00000
  Dy1 Dy 0.33358 0.33358 0.22109 1.00000
  Dy2 Dy 0.66642 0.66642 0.77891 1.00000
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