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Sc2I2Cl

Alexandria ALEX

Alex-ID: agm005877323 · Space group: C2/m (#12)

Basic Information

Formula
Sc2I2Cl
Alex-ID
agm005877323
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
372.26
ų
Cell a
3.7423
Å
Cell b
10.5459
Å
Cell c
9.8674
Å
α angle
102.95
°
β angle
100.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2I2Cl
Sc
4.00 · 40.0%
I
4.00 · 40.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1917
eV/atom
Formation energy
-1.1863
eV/atom
Corrected total energy
-45.8977
eV
Raw total energy
-45.8977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
5.2293
Total magnetisation
2.3104
μB

Additional Information

Prototype ID

AB2C2_2590_spg12

Decomposition

Sc2I3 Sc2Cl3

Computed at

2023-08-05 17:23:05.910028

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: agm005877323).

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 agm005877323
data_agm005877323
_cell_length_a     3.74229
_cell_length_b     10.54594
_cell_length_c     9.86736
_cell_angle_alpha  102.95443
_cell_angle_beta   100.93121
_cell_angle_gamma  90.00001
_cell_volume       372.26000
_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 0.20289 0.12755 0.40578 1.00000
  Sc2 Sc 0.79711 0.87245 0.59422 1.00000
  Sc3 Sc 0.32076 0.63585 0.64152 1.00000
  Sc4 Sc 0.67924 0.36415 0.35848 1.00000
  I1 I 0.07058 0.21822 0.14116 1.00000
  I2 I 0.92942 0.78178 0.85884 1.00000
  I3 I 0.34890 0.09682 0.69780 1.00000
  I4 I 0.65110 0.90318 0.30220 1.00000
  Cl1 Cl 0.18365 0.54702 0.36730 1.00000
  Cl2 Cl 0.81635 0.45298 0.63270 1.00000
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