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Th3ScIn4

Alexandria ALEX

Alex-ID: agm005995294 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Th3ScIn4
Alex-ID
agm005995294
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
217.02
ų
Cell a
3.5061
Å
Cell b
3.5061
Å
Cell c
17.6544
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3ScIn4
Sc
1.00 · 12.5%
Th
3.00 · 37.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-0.3021
eV/atom
Corrected total energy
-42.0937
eV
Raw total energy
-42.0937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9334
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Th2ScIn3 ThIn

Computed at

2023-10-05 06:49:39.289003

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: agm005995294).

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 agm005995294
data_agm005995294
_cell_length_a     3.50608
_cell_length_b     3.50608
_cell_length_c     17.65439
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.01822
_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
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.23625 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.50000 0.50000 0.76375 1.00000
  In1 In 0.00000 0.00000 0.89355 1.00000
  In2 In 0.00000 0.00000 0.10645 1.00000
  In3 In 0.00000 0.00000 0.36866 1.00000
  In4 In 0.00000 0.00000 0.63134 1.00000
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