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TbNd5Sn3

Alexandria ALEX

Alex-ID: agm003566254 · Space group: P6_3/mcm (#193)

Basic Information

Formula
TbNd5Sn3
Alex-ID
agm003566254
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
541.21
ų
Cell a
6.7514
Å
Cell b
9.6211
Å
Cell c
9.6210
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd5Sn3
Tb
2.00 · 11.1%
Nd
10.00 · 55.6%
Sn
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0618
eV/atom
Formation energy
-0.5613
eV/atom
Corrected total energy
-91.1083
eV
Raw total energy
-91.1083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
18.6940
Total magnetisation
5.5544
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Tb2(NdSn)3 Nd5Sn3 Nd

Computed at

2022-03-25 06:57:21.138981

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: agm003566254).

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 agm003566254
data_agm003566254
_cell_length_a     6.75136
_cell_length_b     9.62111
_cell_length_c     9.62097
_cell_angle_alpha  120.00047
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       541.20722
_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 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.66665 0.33331 1.00000
  Nd2 Nd 0.50000 0.33335 0.66669 1.00000
  Nd3 Nd 0.00000 0.33335 0.66669 1.00000
  Nd4 Nd 0.50000 0.66665 0.33331 1.00000
  Nd5 Nd 0.75000 0.66739 0.66738 1.00000
  Nd6 Nd 0.75000 0.00001 0.33262 1.00000
  Nd7 Nd 0.75000 0.33260 0.00000 1.00000
  Nd8 Nd 0.25000 0.33261 0.33262 1.00000
  Nd9 Nd 0.25000 0.99999 0.66738 1.00000
  Nd10 Nd 0.25000 0.66740 1.00000 1.00000
  Sn1 Sn 0.75000 0.33170 0.33171 1.00000
  Sn2 Sn 0.75000 0.99999 0.66829 1.00000
  Sn3 Sn 0.75000 0.66829 1.00000 1.00000
  Sn4 Sn 0.25000 0.66830 0.66829 1.00000
  Sn5 Sn 0.25000 0.00001 0.33171 1.00000
  Sn6 Sn 0.25000 0.33171 0.00000 1.00000
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