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Y2ThSc4

Alexandria ALEX

Alex-ID: agm013661819 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Y2ThSc4
Alex-ID
agm013661819
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
195.32
ų
Cell a
18.8536
Å
Cell b
18.8536
Å
Cell c
18.8536
Å
α angle
10.56
°
β angle
10.56
°
γ angle
10.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2ThSc4
Y
2.00 · 28.6%
Th
1.00 · 14.3%
Sc
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
0.0475
eV/atom
Corrected total energy
-45.3419
eV
Raw total energy
-45.3419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0283
eV
DOS at Fermi level
14.2981
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_8_spg166

Decomposition

Y2Th Sc

Computed at

2025-06-21 21:20:37

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: agm013661819).

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 agm013661819
data_agm013661819
_cell_length_a     18.85360
_cell_length_b     18.85360
_cell_length_c     18.85360
_cell_angle_alpha  10.55556
_cell_angle_beta   10.55556
_cell_angle_gamma  10.55556
_cell_volume       195.31639
_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 0.40406 0.40406 0.40406 1.00000
  Y2 Y 0.59594 0.59594 0.59594 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.31131 0.31131 0.31131 1.00000
  Sc2 Sc 0.12009 0.12009 0.12009 1.00000
  Sc3 Sc 0.68869 0.68869 0.68869 1.00000
  Sc4 Sc 0.87991 0.87991 0.87991 1.00000
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