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Th2ScSe3

Alexandria ALEX

Alex-ID: agm005690688 · Space group: C2/m (#12)

Basic Information

Formula
Th2ScSe3
Alex-ID
agm005690688
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.05
ų
Cell a
6.9942
Å
Cell b
6.9942
Å
Cell c
7.2917
Å
α angle
99.21
°
β angle
99.21
°
γ angle
119.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2ScSe3
Th
4.00 · 33.3%
Sc
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-1.5280
eV/atom
Corrected total energy
-81.6328
eV
Raw total energy
-81.6328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
9.3758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

ScSe ThSe

Computed at

2023-08-24 20:33:02.876498

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: agm005690688).

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 agm005690688
data_agm005690688
_cell_length_a     6.99423
_cell_length_b     6.99423
_cell_length_c     7.29171
_cell_angle_alpha  99.21148
_cell_angle_beta   99.21146
_cell_angle_gamma  119.88655
_cell_volume       293.04683
_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 0.83334 0.16666 0.50000 1.00000
  Th2 Th 0.33333 0.66666 0.00000 1.00000
  Th3 Th 0.17651 0.82349 0.50000 1.00000
  Th4 Th 0.49016 0.50984 0.50000 1.00000
  Sc1 Sc 0.00220 0.99780 1.00000 1.00000
  Sc2 Sc 0.66446 0.33554 1.00000 1.00000
  Se1 Se 0.61381 0.94715 0.78026 1.00000
  Se2 Se 0.05285 0.38618 0.21974 1.00000
  Se3 Se 0.90396 0.58967 0.76751 1.00000
  Se4 Se 0.25634 0.23728 0.76751 1.00000
  Se5 Se 0.41033 0.09605 0.23249 1.00000
  Se6 Se 0.76272 0.74366 0.23248 1.00000
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