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Y6Th2Sc

Alexandria ALEX

Alex-ID: agm005689628 · Space group: C2/c (#15)

Basic Information

Formula
Y6Th2Sc
Alex-ID
agm005689628
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
575.19
ų
Cell a
11.4897
Å
Cell b
9.7452
Å
Cell c
9.7452
Å
α angle
52.27
°
β angle
47.99
°
γ angle
47.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Th2Sc
Y
12.00 · 66.7%
Th
4.00 · 22.2%
Sc
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1913
eV/atom
Formation energy
0.1827
eV/atom
Corrected total energy
-116.6208
eV
Raw total energy
-116.6208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.6876
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_1967_spg15

Decomposition

Y Y2Th Sc

Computed at

2023-07-09 13:14:05.330170

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: agm005689628).

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 agm005689628
data_agm005689628
_cell_length_a     11.48965
_cell_length_b     9.74524
_cell_length_c     9.74524
_cell_angle_alpha  52.27178
_cell_angle_beta   47.98728
_cell_angle_gamma  47.98728
_cell_volume       575.19089
_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 0.49114 0.71202 0.45403 1.00000
  Y2 Y 0.00886 0.54597 0.28798 1.00000
  Y3 Y 0.50886 0.28798 0.54597 1.00000
  Y4 Y 0.99114 0.45403 0.71202 1.00000
  Y5 Y 0.03126 0.87140 0.36480 1.00000
  Y6 Y 0.46874 0.63520 0.12860 1.00000
  Y7 Y 0.96874 0.12860 0.63520 1.00000
  Y8 Y 0.53126 0.36480 0.87140 1.00000
  Y9 Y 0.21356 0.82706 0.88626 1.00000
  Y10 Y 0.28644 0.11374 0.17294 1.00000
  Y11 Y 0.78644 0.17294 0.11374 1.00000
  Y12 Y 0.71356 0.88626 0.82706 1.00000
  Th1 Th 0.13551 0.60781 0.79286 1.00000
  Th2 Th 0.36449 0.20714 0.39219 1.00000
  Th3 Th 0.86449 0.39219 0.20714 1.00000
  Th4 Th 0.63551 0.79286 0.60781 1.00000
  Sc1 Sc 0.25000 0.10173 0.89827 1.00000
  Sc2 Sc 0.75000 0.89827 0.10173 1.00000
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