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Sm(YTm2)6

Alexandria ALEX

Alex-ID: agm006100810 · Space group: R-3m (#166)

Basic Information

Formula
Sm(YTm2)6
Alex-ID
agm006100810
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
642.11
ų
Cell a
9.2961
Å
Cell b
9.2961
Å
Cell c
9.2961
Å
α angle
108.38
°
β angle
108.38
°
γ angle
108.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(YTm2)6
Sm
1.00 · 5.3%
Y
6.00 · 31.6%
Tm
12.00 · 63.2%

Energy & Stability

Energy above hull
0.4655
eV/atom
Formation energy
0.4579
eV/atom
Corrected total energy
-88.4601
eV
Raw total energy
-88.4601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.7072
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C12_10_spg166

Decomposition

Sm2Y YTm2 SmTm2

Computed at

2023-08-30 04:00:28.973440

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: agm006100810).

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 agm006100810
data_agm006100810
_cell_length_a     9.29611
_cell_length_b     9.29611
_cell_length_c     9.29611
_cell_angle_alpha  108.38375
_cell_angle_beta   108.38376
_cell_angle_gamma  108.38375
_cell_volume       642.10994
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.67765 0.25433 0.67765 1.00000
  Y2 Y 0.67765 0.67765 0.25433 1.00000
  Y3 Y 0.25433 0.67765 0.67765 1.00000
  Y4 Y 0.32235 0.32235 0.74567 1.00000
  Y5 Y 0.32235 0.74567 0.32235 1.00000
  Y6 Y 0.74567 0.32235 0.32235 1.00000
  Tm1 Tm 0.89139 0.10861 0.50000 1.00000
  Tm2 Tm 0.36010 0.14684 0.36010 1.00000
  Tm3 Tm 0.36010 0.36010 0.14684 1.00000
  Tm4 Tm 0.85316 0.63990 0.63990 1.00000
  Tm5 Tm 0.63990 0.63990 0.85316 1.00000
  Tm6 Tm 0.63990 0.85316 0.63990 1.00000
  Tm7 Tm 0.50000 0.89139 0.10861 1.00000
  Tm8 Tm 0.10861 0.50000 0.89139 1.00000
  Tm9 Tm 0.10861 0.89139 0.50000 1.00000
  Tm10 Tm 0.50000 0.10861 0.89139 1.00000
  Tm11 Tm 0.89139 0.50000 0.10861 1.00000
  Tm12 Tm 0.14684 0.36010 0.36010 1.00000
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