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TbNd6Sm5

Alexandria ALEX

Alex-ID: agm006118599 · Space group: C2/m (#12)

Basic Information

Formula
TbNd6Sm5
Alex-ID
agm006118599
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
412.48
ų
Cell a
6.3294
Å
Cell b
6.3289
Å
Cell c
12.0777
Å
α angle
84.96
°
β angle
79.89
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd6Sm5
Nd
6.00 · 50.0%
Tb
1.00 · 8.3%
Sm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
0.0163
eV/atom
Corrected total energy
-56.6881
eV
Raw total energy
-56.6881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
16.9532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_54_spg12

Decomposition

Nd3Sm5 Tb4Nd3Sm Nd

Computed at

2023-09-02 07:03:38.647156

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: agm006118599).

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 agm006118599
data_agm006118599
_cell_length_a     6.32941
_cell_length_b     6.32892
_cell_length_c     12.07772
_cell_angle_alpha  84.96475
_cell_angle_beta   79.89089
_cell_angle_gamma  59.99739
_cell_volume       412.47902
_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
  Nd1 Nd 0.58457 0.33286 0.24933 1.00000
  Nd2 Nd 0.08258 0.33286 0.75067 1.00000
  Nd3 Nd 0.74996 0.00000 0.75057 1.00000
  Nd4 Nd 0.25004 1.00000 0.24943 1.00000
  Nd5 Nd 0.91742 0.66714 0.24933 1.00000
  Nd6 Nd 0.41543 0.66714 0.75067 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.16652 0.66696 0.50000 1.00000
  Sm2 Sm 0.33318 0.33365 0.00000 1.00000
  Sm3 Sm 0.50000 0.00000 0.50000 1.00000
  Sm4 Sm 0.66682 0.66635 1.00000 1.00000
  Sm5 Sm 0.83348 0.33304 0.50000 1.00000
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