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Sc7In(FeSi3)4

Alexandria ALEX

Alex-ID: agm021316752 · Space group: P4/m (#83)

Alexandria Database API

Basic Information

Formula
Sc7In(FeSi3)4
Alex-ID
agm021316752
Elements
4
Sites
24
Space group
P4/m (#83)
Crystal system
tetragonal
Volume
378.47
ų
Cell a
9.8231
Å
Cell b
9.8231
Å
Cell c
3.9222
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc7In(FeSi3)4
Sc
7.00 · 29.2%
In
1.00 · 4.2%
Fe
4.00 · 16.7%
Si
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-0.6591
eV/atom
Corrected total energy
-161.8368
eV
Raw total energy
-161.8368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.0242
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB4C7D12_7_spg83

Decomposition

Sc2Fe3Si5 FeSi2 ScSi In

Computed at

2024-12-04 12:21:43

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: agm021316752).

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 agm021316752
data_agm021316752
_cell_length_a     9.82313
_cell_length_b     9.82313
_cell_length_c     3.92220
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       378.46832
_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 0.67680 0.32209 0.50000 1.00000
  Sc2 Sc 0.32320 0.67791 0.50000 1.00000
  Sc3 Sc 0.32209 0.32320 0.50000 1.00000
  Sc4 Sc 0.67791 0.67680 0.50000 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
  Sc6 Sc 0.50000 0.00000 0.50000 1.00000
  Sc7 Sc 0.00000 0.50000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.71617 0.11854 0.00000 1.00000
  Fe2 Fe 0.28383 0.88146 0.00000 1.00000
  Fe3 Fe 0.11854 0.28383 0.00000 1.00000
  Fe4 Fe 0.88146 0.71617 0.00000 1.00000
  Si1 Si 0.50638 0.21201 0.00000 1.00000
  Si2 Si 0.49362 0.78799 0.00000 1.00000
  Si3 Si 0.21201 0.49362 0.00000 1.00000
  Si4 Si 0.78799 0.50638 0.00000 1.00000
  Si5 Si 0.88635 0.28225 0.00000 1.00000
  Si6 Si 0.11365 0.71775 0.00000 1.00000
  Si7 Si 0.28225 0.11365 0.00000 1.00000
  Si8 Si 0.71775 0.88635 0.00000 1.00000
  Si9 Si 0.80624 0.06526 0.50000 1.00000
  Si10 Si 0.19376 0.93474 0.50000 1.00000
  Si11 Si 0.06526 0.19376 0.50000 1.00000
  Si12 Si 0.93474 0.80624 0.50000 1.00000
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