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Y2Th4Sc3

Alexandria ALEX

Alex-ID: agm005659737 · Space group: C2/m (#12)

Basic Information

Formula
Y2Th4Sc3
Alex-ID
agm005659737
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.52
ų
Cell a
3.5457
Å
Cell b
8.4679
Å
Cell c
9.0928
Å
α angle
92.41
°
β angle
101.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Th4Sc3
Y
2.00 · 22.2%
Th
4.00 · 44.4%
Sc
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
0.0373
eV/atom
Corrected total energy
-61.2748
eV
Raw total energy
-61.2748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_366_spg12

Decomposition

Y2Th3 Th Sc

Computed at

2023-06-28 07:10:48.522672

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: agm005659737).

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 agm005659737
data_agm005659737
_cell_length_a     3.54568
_cell_length_b     8.46788
_cell_length_c     9.09277
_cell_angle_alpha  92.40923
_cell_angle_beta   101.24310
_cell_angle_gamma  90.00000
_cell_volume       267.51966
_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 0.66154 0.98949 0.32308 1.00000
  Y2 Y 0.33846 0.01051 0.67692 1.00000
  Th1 Th 0.44611 0.67309 0.89222 1.00000
  Th2 Th 0.22360 0.33546 0.44720 1.00000
  Th3 Th 0.55389 0.32691 0.10778 1.00000
  Th4 Th 0.77640 0.66454 0.55280 1.00000
  Sc1 Sc 0.10760 0.65047 0.21519 1.00000
  Sc2 Sc 0.89240 0.34953 0.78481 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
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