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Y(TmSc2)6

Alexandria ALEX

Alex-ID: agm006106366 · Space group: R-3m (#166)

Basic Information

Formula
Y(TmSc2)6
Alex-ID
agm006106366
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
524.13
ų
Cell a
8.9304
Å
Cell b
8.9304
Å
Cell c
8.9304
Å
α angle
110.60
°
β angle
110.60
°
γ angle
110.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(TmSc2)6
Y
1.00 · 5.3%
Tm
6.00 · 31.6%
Sc
12.00 · 63.2%

Energy & Stability

Energy above hull
0.3133
eV/atom
Formation energy
0.3113
eV/atom
Corrected total energy
-103.3550
eV
Raw total energy
-103.3550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.6910
Total magnetisation
-0.0281
μB

Additional Information

Prototype ID

AB6C12_80_spg166

Decomposition

YTm7 YTm2 Sc

Computed at

2023-08-26 12:14:40.340051

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: agm006106366).

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 agm006106366
data_agm006106366
_cell_length_a     8.93037
_cell_length_b     8.93037
_cell_length_c     8.93037
_cell_angle_alpha  110.59873
_cell_angle_beta   110.59866
_cell_angle_gamma  110.59870
_cell_volume       524.12669
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.06912 0.70107 0.06912 1.00000
  Tm2 Tm 0.06912 0.06912 0.70107 1.00000
  Tm3 Tm 0.70107 0.06912 0.06912 1.00000
  Tm4 Tm 0.93088 0.93088 0.29893 1.00000
  Tm5 Tm 0.93088 0.29893 0.93088 1.00000
  Tm6 Tm 0.29893 0.93088 0.93088 1.00000
  Sc1 Sc 0.78550 0.21450 0.50000 1.00000
  Sc2 Sc 0.39545 0.17620 0.39545 1.00000
  Sc3 Sc 0.39545 0.39545 0.17620 1.00000
  Sc4 Sc 0.82380 0.60455 0.60455 1.00000
  Sc5 Sc 0.60455 0.60455 0.82380 1.00000
  Sc6 Sc 0.60455 0.82380 0.60455 1.00000
  Sc7 Sc 0.50000 0.78550 0.21450 1.00000
  Sc8 Sc 0.21450 0.50000 0.78550 1.00000
  Sc9 Sc 0.21450 0.78550 0.50000 1.00000
  Sc10 Sc 0.50000 0.21450 0.78550 1.00000
  Sc11 Sc 0.78550 0.50000 0.21450 1.00000
  Sc12 Sc 0.17620 0.39545 0.39545 1.00000
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