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Th3ScSi4

Alexandria ALEX

Alex-ID: agm003550102 · Space group: Immm (#71)

Basic Information

Formula
Th3ScSi4
Alex-ID
agm003550102
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
201.61
ų
Cell a
4.2549
Å
Cell b
6.1351
Å
Cell c
8.5786
Å
α angle
110.96
°
β angle
104.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3ScSi4
Th
3.00 · 37.5%
Sc
1.00 · 12.5%
Si
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1194
eV/atom
Formation energy
-0.6079
eV/atom
Corrected total energy
-55.1536
eV
Raw total energy
-55.1536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8601
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_353_spg71

Decomposition

ScSi ThSi

Computed at

2022-03-23 02:37:35.488389

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: agm003550102).

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 agm003550102
data_agm003550102
_cell_length_a     4.25487
_cell_length_b     6.13513
_cell_length_c     8.57857
_cell_angle_alpha  110.96197
_cell_angle_beta   104.35884
_cell_angle_gamma  90.00000
_cell_volume       201.60683
_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 0.00000 0.50000 0.00000 1.00000
  Th2 Th 0.19312 0.19319 0.38624 1.00000
  Th3 Th 0.80688 0.80681 0.61376 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.37377 0.57037 0.74755 1.00000
  Si2 Si 0.62623 0.42963 0.25245 1.00000
  Si3 Si 0.62627 0.82288 0.25254 1.00000
  Si4 Si 0.37373 0.17712 0.74746 1.00000
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