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Th2Sc3

Alexandria ALEX

Alex-ID: agm003287166 · Space group: C2/c (#15)

Basic Information

Formula
Th2Sc3
Alex-ID
agm003287166
Elements
2
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
277.72
ų
Cell a
5.7932
Å
Cell b
6.4370
Å
Cell c
9.2161
Å
α angle
66.56
°
β angle
71.68
°
γ angle
63.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Sc3
Th
4.00 · 40.0%
Sc
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
0.0459
eV/atom
Corrected total energy
-67.2202
eV
Raw total energy
-67.2202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
13.6890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_169_spg15

Decomposition

Sc Th

Computed at

2022-01-15 17:03:31.451837

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: agm003287166).

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 agm003287166
data_agm003287166
_cell_length_a     5.79319
_cell_length_b     6.43705
_cell_length_c     9.21613
_cell_angle_alpha  66.55588
_cell_angle_beta   71.68165
_cell_angle_gamma  63.25707
_cell_volume       277.71687
_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
  Th1 Th 0.78239 0.75034 0.05619 1.00000
  Th2 Th 0.58893 0.74966 0.44381 1.00000
  Th3 Th 0.41107 0.25034 0.55619 1.00000
  Th4 Th 0.21761 0.24966 0.94381 1.00000
  Sc1 Sc 0.38192 0.73910 0.84779 1.00000
  Sc2 Sc 0.96881 0.76090 0.65221 1.00000
  Sc3 Sc 0.83329 0.25000 0.75000 1.00000
  Sc4 Sc 0.16671 0.75000 0.25000 1.00000
  Sc5 Sc 0.03119 0.23910 0.34779 1.00000
  Sc6 Sc 0.61808 0.26090 0.15221 1.00000
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