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Tb12SmY6

Alexandria ALEX

Alex-ID: agm006100862 · Space group: R-3m (#166)

Basic Information

Formula
Tb12SmY6
Alex-ID
agm006100862
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
638.48
ų
Cell a
8.7214
Å
Cell b
8.7214
Å
Cell c
8.7214
Å
α angle
98.59
°
β angle
98.59
°
γ angle
98.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12SmY6
Tb
12.00 · 63.2%
Sm
1.00 · 5.3%
Y
6.00 · 31.6%

Energy & Stability

Energy above hull
0.2164
eV/atom
Formation energy
0.2113
eV/atom
Corrected total energy
-95.0747
eV
Raw total energy
-95.0747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.0327
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

Tb2SmY6 Tb(SmY3)2 Tb5Y

Computed at

2023-08-30 03:23:19.101690

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: agm006100862).

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 agm006100862
data_agm006100862
_cell_length_a     8.72143
_cell_length_b     8.72143
_cell_length_c     8.72143
_cell_angle_alpha  98.59446
_cell_angle_beta   98.59445
_cell_angle_gamma  98.59446
_cell_volume       638.47771
_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 0.75691 0.24309 0.50000 1.00000
  Tb2 Tb 0.35561 0.08102 0.35561 1.00000
  Tb3 Tb 0.35561 0.35561 0.08102 1.00000
  Tb4 Tb 0.91898 0.64439 0.64439 1.00000
  Tb5 Tb 0.64439 0.64439 0.91898 1.00000
  Tb6 Tb 0.64439 0.91898 0.64439 1.00000
  Tb7 Tb 0.50000 0.75691 0.24309 1.00000
  Tb8 Tb 0.24309 0.50000 0.75691 1.00000
  Tb9 Tb 0.24309 0.75691 0.50000 1.00000
  Tb10 Tb 0.50000 0.24309 0.75691 1.00000
  Tb11 Tb 0.75691 0.50000 0.24309 1.00000
  Tb12 Tb 0.08102 0.35561 0.35561 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.89852 0.34124 0.89852 1.00000
  Y2 Y 0.89852 0.89852 0.34124 1.00000
  Y3 Y 0.34124 0.89852 0.89852 1.00000
  Y4 Y 0.10148 0.10148 0.65876 1.00000
  Y5 Y 0.10148 0.65876 0.10148 1.00000
  Y6 Y 0.65876 0.10148 0.10148 1.00000
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