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Tb6Sm2In

Alexandria ALEX

Alex-ID: agm005682226 · Space group: C2/c (#15)

Basic Information

Formula
Tb6Sm2In
Alex-ID
agm005682226
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
561.34
ų
Cell a
6.6312
Å
Cell b
10.7754
Å
Cell c
9.1003
Å
α angle
66.98
°
β angle
95.95
°
γ angle
74.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Sm2In
Tb
12.00 · 66.7%
Sm
4.00 · 22.2%
In
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-0.0834
eV/atom
Corrected total energy
-81.5233
eV
Raw total energy
-81.5233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
24.6479
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_1979_spg2

Decomposition

TbSm5In2 Tb5Sm Tb2In

Computed at

2023-07-12 20:11:54.355919

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: agm005682226).

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 agm005682226
data_agm005682226
_cell_length_a     6.63122
_cell_length_b     10.77540
_cell_length_c     9.10029
_cell_angle_alpha  66.98106
_cell_angle_beta   95.95163
_cell_angle_gamma  74.69188
_cell_volume       561.34150
_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 0.21906 0.38874 0.47458 1.00000
  Tb2 Tb 0.52929 0.06079 0.80617 1.00000
  Tb3 Tb 0.78094 0.61126 0.52542 1.00000
  Tb4 Tb 0.47071 0.93921 0.19383 1.00000
  Tb5 Tb 0.22223 0.05561 0.47237 1.00000
  Tb6 Tb 0.55990 0.38024 0.80973 1.00000
  Tb7 Tb 0.77777 0.94439 0.52763 1.00000
  Tb8 Tb 0.44010 0.61976 0.19027 1.00000
  Tb9 Tb 0.09013 0.93905 0.86705 1.00000
  Tb10 Tb 0.10866 0.61092 0.86336 1.00000
  Tb11 Tb 0.90987 0.06095 0.13295 1.00000
  Tb12 Tb 0.89134 0.38908 0.13664 1.00000
  Sm1 Sm 0.21991 0.73067 0.45820 1.00000
  Sm2 Sm 0.54977 0.73073 0.81133 1.00000
  Sm3 Sm 0.78009 0.26933 0.54180 1.00000
  Sm4 Sm 0.45023 0.26927 0.18867 1.00000
  In1 In 0.89066 0.71845 0.14078 1.00000
  In2 In 0.10934 0.28155 0.85922 1.00000
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