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Tb5Nd3Sm

Alexandria ALEX

Alex-ID: agm005960360 · Space group: C2/c (#15)

Basic Information

Formula
Tb5Nd3Sm
Alex-ID
agm005960360
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
628.46
ų
Cell a
6.3912
Å
Cell b
12.5221
Å
Cell c
11.5833
Å
α angle
133.58
°
β angle
90.00
°
γ angle
104.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Nd3Sm
Tb
10.00 · 55.6%
Nd
6.00 · 33.3%
Sm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2903
eV/atom
Formation energy
0.2852
eV/atom
Corrected total energy
-79.2700
eV
Raw total energy
-79.2700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
25.3027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_368_spg15

Decomposition

Tb5Nd3 Tb5Sm Tb4Nd3Sm

Computed at

2023-08-01 03:11:08.666566

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: agm005960360).

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 agm005960360
data_agm005960360
_cell_length_a     6.39118
_cell_length_b     12.52212
_cell_length_c     11.58328
_cell_angle_alpha  133.58336
_cell_angle_beta   90.00000
_cell_angle_gamma  104.78518
_cell_volume       628.45754
_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 0.40021 0.00000 0.75000 1.00000
  Tb2 Tb 0.65555 0.66063 0.04585 1.00000
  Tb3 Tb 0.88623 0.34792 0.12634 1.00000
  Tb4 Tb 0.34445 0.33937 0.95415 1.00000
  Tb5 Tb 0.53831 0.65208 0.37366 1.00000
  Tb6 Tb 0.59979 0.00000 0.25000 1.00000
  Tb7 Tb 0.00508 0.66063 0.54585 1.00000
  Tb8 Tb 0.99492 0.33937 0.45415 1.00000
  Tb9 Tb 0.46169 0.34792 0.62634 1.00000
  Tb10 Tb 0.11377 0.65208 0.87366 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.47922 0.31137 0.29373 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.52078 0.68863 0.70627 1.00000
  Nd5 Nd 0.83215 0.31137 0.79373 1.00000
  Nd6 Nd 0.16785 0.68863 0.20627 1.00000
  Sm1 Sm 0.87608 0.00000 0.75000 1.00000
  Sm2 Sm 0.12392 0.00000 0.25000 1.00000
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