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ScInI4

Alexandria ALEX

Alex-ID: agm005779167 · Space group: Imma (#74)

Basic Information

Formula
ScInI4
Alex-ID
agm005779167
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
591.54
ų
Cell a
10.0611
Å
Cell b
8.5577
Å
Cell c
9.5298
Å
α angle
116.68
°
β angle
121.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScInI4
Sc
2.00 · 16.7%
In
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-0.9569
eV/atom
Corrected total energy
-42.0858
eV
Raw total energy
-42.0858
eV

Electronic Structure

Indirect band gap
0.9821
eV
Direct band gap
0.9981
eV
DOS at Fermi level
-0.0217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1859_spg74

Decomposition

InI ScI3

Computed at

2023-07-31 06:51:36.710410

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: agm005779167).

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 agm005779167
data_agm005779167
_cell_length_a     10.06110
_cell_length_b     8.55767
_cell_length_c     9.52980
_cell_angle_alpha  116.67924
_cell_angle_beta   121.86203
_cell_angle_gamma  90.00000
_cell_volume       591.53781
_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
  Sc2 Sc 0.50000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  I1 I 0.70695 0.69547 0.41391 1.00000
  I2 I 0.29693 0.75062 0.00124 1.00000
  I3 I 0.70431 0.75062 0.00124 1.00000
  I4 I 0.70695 0.21844 0.41391 1.00000
  I5 I 0.29305 0.78156 0.58609 1.00000
  I6 I 0.70307 0.24938 0.99876 1.00000
  I7 I 0.29569 0.24938 0.99876 1.00000
  I8 I 0.29305 0.30453 0.58609 1.00000
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