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Y3ThSc2

Alexandria ALEX

Alex-ID: agm033750262 · Space group: C2/m (#12)

Basic Information

Formula
Y3ThSc2
Alex-ID
agm033750262
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.36
ų
Cell a
7.8159
Å
Cell b
7.8159
Å
Cell c
9.7417
Å
α angle
89.73
°
β angle
90.27
°
γ angle
143.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3ThSc2
Y
6.00 · 50.0%
Th
2.00 · 16.7%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
0.0635
eV/atom
Corrected total energy
-78.1870
eV
Raw total energy
-78.1870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
21.1400
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_1135_spg12

Decomposition

Y Y2Th Sc

Computed at

2025-04-14 07:26:24

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: agm033750262).

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 agm033750262
data_agm033750262
_cell_length_a     7.81590
_cell_length_b     7.81590
_cell_length_c     9.74167
_cell_angle_alpha  89.72707
_cell_angle_beta   90.27293
_cell_angle_gamma  143.21419
_cell_volume       356.35816
_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 0.91907 0.08093 0.37027 1.00000
  Y2 Y 0.08093 0.91907 0.62973 1.00000
  Y3 Y 0.24957 0.75043 0.36916 1.00000
  Y4 Y 0.75043 0.24957 0.63084 1.00000
  Y5 Y 0.25305 0.74695 0.88185 1.00000
  Y6 Y 0.74695 0.25305 0.11815 1.00000
  Th1 Th 0.58067 0.41933 0.36726 1.00000
  Th2 Th 0.41933 0.58067 0.63274 1.00000
  Sc1 Sc 0.07938 0.92062 0.11954 1.00000
  Sc2 Sc 0.92062 0.07938 0.88046 1.00000
  Sc3 Sc 0.42329 0.57671 0.11813 1.00000
  Sc4 Sc 0.57671 0.42329 0.88187 1.00000
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