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Tb4SmY6

Alexandria ALEX

Alex-ID: agm003662903 · Space group: P-6m2 (#187)

Basic Information

Formula
Tb4SmY6
Alex-ID
agm003662903
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
369.58
ų
Cell a
3.5663
Å
Cell b
10.9391
Å
Cell c
10.9391
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4SmY6
Tb
4.00 · 36.4%
Sm
1.00 · 9.1%
Y
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1704
eV/atom
Formation energy
0.1647
eV/atom
Corrected total energy
-60.2198
eV
Raw total energy
-60.2198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1202
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB4C6_96_spg187

Decomposition

Tb2SmY6 Tb(SmY3)2 Tb5Y

Computed at

2022-04-08 13:57:13.148805

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: agm003662903).

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 agm003662903
data_agm003662903
_cell_length_a     3.56629
_cell_length_b     10.93905
_cell_length_c     10.93905
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       369.57842
_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 0.50000 0.83858 0.67715 1.00000
  Tb2 Tb 0.50000 0.32285 0.16142 1.00000
  Tb3 Tb 0.50000 0.83858 0.16142 1.00000
  Tb4 Tb 0.00000 0.33333 0.66667 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.00000 0.51958 0.03915 1.00000
  Y2 Y 0.50000 0.63371 0.81685 1.00000
  Y3 Y 0.00000 0.51958 0.48042 1.00000
  Y4 Y 0.00000 0.96085 0.48042 1.00000
  Y5 Y 0.50000 0.18315 0.81685 1.00000
  Y6 Y 0.50000 0.18315 0.36629 1.00000
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