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Y6TmSc2

Alexandria ALEX

Alex-ID: agm005640171 · Space group: Ibam (#72)

Basic Information

Formula
Y6TmSc2
Alex-ID
agm005640171
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
543.54
ų
Cell a
5.5211
Å
Cell b
11.7023
Å
Cell c
11.7023
Å
α angle
48.08
°
β angle
103.62
°
γ angle
103.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6TmSc2
Y
12.00 · 66.7%
Tm
2.00 · 11.1%
Sc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
0.0785
eV/atom
Corrected total energy
-110.4126
eV
Raw total energy
-110.4126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
35.4738
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_1477_spg12

Decomposition

Y15Tm Y5Tm Sc

Computed at

2023-07-09 09:24:11.512807

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: agm005640171).

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 agm005640171
data_agm005640171
_cell_length_a     5.52108
_cell_length_b     11.70232
_cell_length_c     11.70232
_cell_angle_alpha  48.07870
_cell_angle_beta   103.62256
_cell_angle_gamma  103.62257
_cell_volume       543.54241
_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 0.82552 0.50250 0.66897 1.00000
  Y2 Y 0.67448 0.33103 0.49750 1.00000
  Y3 Y 0.17448 0.49750 0.33103 1.00000
  Y4 Y 0.32552 0.66897 0.50250 1.00000
  Y5 Y 0.91908 0.91975 0.41916 1.00000
  Y6 Y 0.58092 0.58084 0.08025 1.00000
  Y7 Y 0.08092 0.08025 0.58084 1.00000
  Y8 Y 0.41908 0.41916 0.91975 1.00000
  Y9 Y 0.15536 0.83094 0.99774 1.00000
  Y10 Y 0.34464 0.00226 0.16906 1.00000
  Y11 Y 0.84464 0.16906 0.00226 1.00000
  Y12 Y 0.65536 0.99774 0.83094 1.00000
  Tm1 Tm 0.25000 0.25014 0.74986 1.00000
  Tm2 Tm 0.75000 0.74986 0.25014 1.00000
  Sc1 Sc 0.00697 0.66660 0.83333 1.00000
  Sc2 Sc 0.49303 0.16667 0.33340 1.00000
  Sc3 Sc 0.99303 0.33340 0.16667 1.00000
  Sc4 Sc 0.50697 0.83333 0.66660 1.00000
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