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Tb6Nd2In

Alexandria ALEX

Alex-ID: agm005682038 · Space group: P-1 (#2)

Basic Information

Formula
Tb6Nd2In
Alex-ID
agm005682038
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
567.77
ų
Cell a
6.5943
Å
Cell b
10.2490
Å
Cell c
9.0288
Å
α angle
73.15
°
β angle
95.15
°
γ angle
79.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Nd2In
Tb
12.00 · 66.7%
Nd
4.00 · 22.2%
In
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.0927
eV/atom
Corrected total energy
-81.8847
eV
Raw total energy
-81.8847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0405
eV
DOS at Fermi level
19.7462
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1978_spg2

Decomposition

Tb3In Tb5Nd3 Tb2In

Computed at

2023-07-08 07:14:33.355836

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: agm005682038).

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 agm005682038
data_agm005682038
_cell_length_a     6.59430
_cell_length_b     10.24899
_cell_length_c     9.02881
_cell_angle_alpha  73.14677
_cell_angle_beta   95.15344
_cell_angle_gamma  79.57933
_cell_volume       567.77258
_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 0.29086 0.39075 0.54187 1.00000
  Tb2 Tb 0.54028 0.06136 0.81289 1.00000
  Tb3 Tb 0.70914 0.60925 0.45813 1.00000
  Tb4 Tb 0.45972 0.93864 0.18711 1.00000
  Tb5 Tb 0.23224 0.05710 0.47932 1.00000
  Tb6 Tb 0.63254 0.37625 0.86158 1.00000
  Tb7 Tb 0.76776 0.94290 0.52068 1.00000
  Tb8 Tb 0.36746 0.62375 0.13842 1.00000
  Tb9 Tb 0.08111 0.93590 0.85440 1.00000
  Tb10 Tb 0.06048 0.59047 0.81079 1.00000
  Tb11 Tb 0.91889 0.06410 0.14560 1.00000
  Tb12 Tb 0.93952 0.40953 0.18921 1.00000
  Nd1 Nd 0.16291 0.74333 0.41676 1.00000
  Nd2 Nd 0.51466 0.73289 0.77413 1.00000
  Nd3 Nd 0.83709 0.25667 0.58324 1.00000
  Nd4 Nd 0.48534 0.26711 0.22587 1.00000
  In1 In 0.83521 0.74672 0.08920 1.00000
  In2 In 0.16479 0.25328 0.91080 1.00000
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