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Y2ThSc6

Alexandria ALEX

Alex-ID: agm005690698 · Space group: C2/m (#12)

Basic Information

Formula
Y2ThSc6
Alex-ID
agm005690698
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.11
ų
Cell a
3.3450
Å
Cell b
8.2750
Å
Cell c
9.7335
Å
α angle
95.05
°
β angle
110.11
°
γ angle
101.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2ThSc6
Y
2.00 · 22.2%
Th
1.00 · 11.1%
Sc
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
0.0351
eV/atom
Corrected total energy
-58.0219
eV
Raw total energy
-58.0219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
17.2713
Total magnetisation
1.1385
μB

Additional Information

Prototype ID

AB2C6_1775_spg2

Decomposition

Y2Th Sc

Computed at

2023-07-09 11:43:07.940008

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: agm005690698).

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 agm005690698
data_agm005690698
_cell_length_a     3.34501
_cell_length_b     8.27497
_cell_length_c     9.73352
_cell_angle_alpha  95.05477
_cell_angle_beta   110.10503
_cell_angle_gamma  101.66478
_cell_volume       244.11356
_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 0.30289 0.68831 0.45856 1.00000
  Y2 Y 0.69711 0.31169 0.54144 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.88010 0.32810 0.21605 1.00000
  Sc2 Sc 0.17440 0.00481 0.67192 1.00000
  Sc3 Sc 0.11990 0.67190 0.78395 1.00000
  Sc4 Sc 0.56213 0.35963 0.88243 1.00000
  Sc5 Sc 0.82560 0.99519 0.32808 1.00000
  Sc6 Sc 0.43787 0.64037 0.11757 1.00000
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