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Sc2I3Cl

Alexandria ALEX

Alex-ID: agm005692400 · Space group: C2/m (#12)

Basic Information

Formula
Sc2I3Cl
Alex-ID
agm005692400
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
419.87
ų
Cell a
4.0119
Å
Cell b
15.4885
Å
Cell c
6.8479
Å
α angle
95.63
°
β angle
90.00
°
γ angle
97.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2I3Cl
Sc
4.00 · 33.3%
I
6.00 · 50.0%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-1.3845
eV/atom
Corrected total energy
-53.7490
eV
Raw total energy
-53.7490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
5.5074
Total magnetisation
3.9150
μB

Additional Information

Prototype ID

AB2C3_2190_spg12

Decomposition

Sc2I3 Sc2Cl3 ScI3

Computed at

2023-08-17 10:01:03.099269

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: agm005692400).

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 agm005692400
data_agm005692400
_cell_length_a     4.01193
_cell_length_b     15.48854
_cell_length_c     6.84790
_cell_angle_alpha  95.63154
_cell_angle_beta   90.00000
_cell_angle_gamma  97.44139
_cell_volume       419.86607
_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 0.11727 0.23453 0.83685 1.00000
  Sc2 Sc 0.88273 0.76547 0.16315 1.00000
  Sc3 Sc 0.37920 0.75841 0.56821 1.00000
  Sc4 Sc 0.62080 0.24159 0.43179 1.00000
  I1 I 0.93589 0.87177 0.79843 1.00000
  I2 I 0.06411 0.12823 0.20157 1.00000
  I3 I 0.32811 0.65621 0.92966 1.00000
  I4 I 0.67189 0.34379 0.07034 1.00000
  I5 I 0.18650 0.37301 0.57465 1.00000
  I6 I 0.81350 0.62699 0.42535 1.00000
  Cl1 Cl 0.56792 0.13584 0.70299 1.00000
  Cl2 Cl 0.43208 0.86416 0.29701 1.00000
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