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Y(ThSc2)3

Alexandria ALEX

Alex-ID: agm006016791 · Space group: R-3 (#148)

Basic Information

Formula
Y(ThSc2)3
Alex-ID
agm006016791
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
290.37
ų
Cell a
9.2924
Å
Cell b
9.2924
Å
Cell c
6.6227
Å
α angle
45.45
°
β angle
45.45
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(ThSc2)3
Y
1.00 · 10.0%
Th
3.00 · 30.0%
Sc
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4787
eV/atom
Formation energy
0.4751
eV/atom
Corrected total energy
-61.9686
eV
Raw total energy
-61.9686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.4419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_299_spg146

Decomposition

Y2Th3 Th Sc

Computed at

2023-09-21 12:38:47

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: agm006016791).

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 agm006016791
data_agm006016791
_cell_length_a     9.29243
_cell_length_b     9.29242
_cell_length_c     6.62273
_cell_angle_alpha  45.44816
_cell_angle_beta   45.44811
_cell_angle_gamma  60.00001
_cell_volume       290.37173
_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 0.84990 0.84990 0.45030 1.00000
  Th1 Th 0.34991 0.34991 0.95027 1.00000
  Th2 Th 0.60142 0.60142 0.19575 1.00000
  Th3 Th 0.09836 0.09836 0.70493 1.00000
  Sc1 Sc 0.93320 0.59882 0.19984 1.00000
  Sc2 Sc 0.26814 0.93320 0.19984 1.00000
  Sc3 Sc 0.59882 0.26814 0.19984 1.00000
  Sc4 Sc 0.10135 0.43198 0.69974 1.00000
  Sc5 Sc 0.76693 0.10135 0.69974 1.00000
  Sc6 Sc 0.43198 0.76693 0.69974 1.00000
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