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Tb6Sm10Th

Alexandria ALEX

Alex-ID: agm006099596 · Space group: P-31m (#162)

Basic Information

Formula
Tb6Sm10Th
Alex-ID
agm006099596
Elements
3
Sites
17
Space group
P-31m (#162)
Crystal system
trigonal
Volume
572.84
ų
Cell a
6.9334
Å
Cell b
9.7674
Å
Cell c
9.7674
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Sm10Th
Tb
6.00 · 35.3%
Sm
10.00 · 58.8%
Th
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1542
eV/atom
Formation energy
0.1515
eV/atom
Corrected total energy
-79.8756
eV
Raw total energy
-79.8756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
25.3686
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C10_23_spg162

Decomposition

Tb2Th3 Tb2Sm Sm

Computed at

2023-08-07 12:51:07.438172

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: agm006099596).

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 agm006099596
data_agm006099596
_cell_length_a     6.93335
_cell_length_b     9.76742
_cell_length_c     9.76742
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       572.84004
_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 0.69240 0.37062 0.37062 1.00000
  Tb2 Tb 0.69240 0.00000 0.62938 1.00000
  Tb3 Tb 0.69240 0.62938 0.00000 1.00000
  Tb4 Tb 0.30760 0.62938 0.62938 1.00000
  Tb5 Tb 0.30760 1.00000 0.37062 1.00000
  Tb6 Tb 0.30760 0.37062 1.00000 1.00000
  Sm1 Sm 0.81792 0.72461 0.72461 1.00000
  Sm2 Sm 0.81792 0.00000 0.27539 1.00000
  Sm3 Sm 0.81792 0.27539 0.00000 1.00000
  Sm4 Sm 0.18208 0.27539 0.27539 1.00000
  Sm5 Sm 0.18208 1.00000 0.72461 1.00000
  Sm6 Sm 0.18208 0.72461 1.00000 1.00000
  Sm7 Sm 0.50000 0.33333 0.66667 1.00000
  Sm8 Sm 0.50000 0.66667 0.33333 1.00000
  Sm9 Sm 0.00000 0.66667 0.33333 1.00000
  Sm10 Sm 0.00000 0.33333 0.66667 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
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